1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea

C138H196N22O13S6 — CID 167613100

IUPAC1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(=O)[nH]c1)N(C)C.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccccc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccsc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccsc1)Cc1cccc(O)c1.CN(C)[C@H](CNC(=S)NCCc1ccsc1)Cc1ccc(O)cc1.CN(C[C@H](Cc1ccc(O)cc1)N(C)C)C(=O)NCCc1ccccc1.C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1cccc(O)c1)N(C)C
InChIInChI=1S/C22H31N3O2.C21H29N3O2.2C20H29N3O2S.C19H27N3O2S.C18H26N4O2S.C18H25N3OS2/c1-22(2,15-18-8-6-5-7-9-18)24-21(27)23-16-19(25(3)4)14-17-10-12-20(26)13-11-17;1-23(2)19(15-18-9-11-20(25)12-10-18)16-24(3)21(26)22-14-13-17-7-5-4-6-8-17;1-20(2,12-16-9-10-26-14-16)22-19(25)21-13-17(23(3)4)11-15-5-7-18(24)8-6-15;1-20(2,12-16-8-9-26-14-16)22-19(25)21-13-17(23(3)4)10-15-6-5-7-18(24)11-15;1-14(9-16-7-8-25-13-16)21-19(24)20-12-17(22(2)3)10-15-5-4-6-18(23)11-15;1-13(8-15-6-7-25-12-15)21-18(24)20-11-16(22(2)3)9-14-4-5-17(23)19-10-14;1-21(2)16(11-14-3-5-17(22)6-4-14)12-20-18(23)19-9-7-15-8-10-24-13-15/h5-13,19,26H,14-16H2,1-4H3,(H2,23,24,27);4-12,19,25H,13-16H2,1-3H3,(H,22,26);5-10,14,17,24H,11-13H2,1-4H3,(H2,21,22,25);5-9,11,14,17,24H,10,12-13H2,1-4H3,(H2,21,22,25);4-8,11,13-14,17,23H,9-10,12H2,1-3H3,(H2,20,21,24);4-7,10,12-13,16H,8-9,11H2,1-3H3,(H,19,23)(H2,20,21,24);3-6,8,10,13,16,22H,7,9,11-12H2,1-2H3,(H2,19,20,23)/t2*19-;2*17-;14-,17-;13?,16-;16-/m0000000/s1
InChIKeyLIRKIVGCQXPKKC-MRJIRZQGSA-N
MW2563.63 g/mol
LogP19.76
Rot. Bonds56

About 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea (PubChem CID 167613100) has the molecular formula C138H196N22O13S6 and a molecular weight of 2563.63 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
PubChem CID167613100
Molecular FormulaC138H196N22O13S6
Molecular Weight2563.63 g/mol
Exact Mass2561.37
IUPAC Name1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(=O)[nH]c1)N(C)C.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccccc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccsc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccsc1)Cc1cccc(O)c1.CN(C)[C@H](CNC(=S)NCCc1ccsc1)Cc1ccc(O)cc1.CN(C[C@H](Cc1ccc(O)cc1)N(C)C)C(=O)NCCc1ccccc1.C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1cccc(O)c1)N(C)C
InChIInChI=1S/C22H31N3O2.C21H29N3O2.2C20H29N3O2S.C19H27N3O2S.C18H26N4O2S.C18H25N3OS2/c1-22(2,15-18-8-6-5-7-9-18)24-21(27)23-16-19(25(3)4)14-17-10-12-20(26)13-11-17;1-23(2)19(15-18-9-11-20(25)12-10-18)16-24(3)21(26)22-14-13-17-7-5-4-6-8-17;1-20(2,12-16-9-10-26-14-16)22-19(25)21-13-17(23(3)4)11-15-5-7-18(24)8-6-15;1-20(2,12-16-8-9-26-14-16)22-19(25)21-13-17(23(3)4)10-15-6-5-7-18(24)11-15;1-14(9-16-7-8-25-13-16)21-19(24)20-12-17(22(2)3)10-15-5-4-6-18(23)11-15;1-13(8-15-6-7-25-12-15)21-18(24)20-11-16(22(2)3)9-14-4-5-17(23)19-10-14;1-21(2)16(11-14-3-5-17(22)6-4-14)12-20-18(23)19-9-7-15-8-10-24-13-15/h5-13,19,26H,14-16H2,1-4H3,(H2,23,24,27);4-12,19,25H,13-16H2,1-3H3,(H,22,26);5-10,14,17,24H,11-13H2,1-4H3,(H2,21,22,25);5-9,11,14,17,24H,10,12-13H2,1-4H3,(H2,21,22,25);4-8,11,13-14,17,23H,9-10,12H2,1-3H3,(H2,20,21,24);4-7,10,12-13,16H,8-9,11H2,1-3H3,(H,19,23)(H2,20,21,24);3-6,8,10,13,16,22H,7,9,11-12H2,1-2H3,(H2,19,20,23)/t2*19-;2*17-;14-,17-;13?,16-;16-/m0000000/s1
InChIKeyLIRKIVGCQXPKKC-MRJIRZQGSA-N
XLogP19.76
TPSA438.97 Ų
H-Bond Donors20
H-Bond Acceptors26
Rotatable Bonds56
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002563.63
LogP ≤ 519.76
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea with MolForge

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Related Compounds

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea;1-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(2-fluorophenyl)ethyl]urea;1-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-fluorophenyl)ethyl]urea;1-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]urea;1-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(4-methylphenyl)ethyl]urea;bis(1-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)urea);1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;bis(1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methyl-1-phenylpropan-2-yl)urea);bis(1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea);1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enyl-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea
CID 159837795
1-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(2-thiophen-3-ylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1,3-dimethyl-3-(2-phenylethyl)urea;3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-1-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylbutan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2R)-1-thiophen-3-ylbutan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enyl-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 159112883
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea
CID 135214089
1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 135214090
3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 146513096
acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 142400626
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea
CID 158793458
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 94755950
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 135214120
(2S)-2-amino-3-phenyl-N-(2-thiophen-3-ylethyl)propanamide
CID 78971343

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea (CID 167613100) is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea is CC(Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(=O)[nH]c1)N(C)C.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccccc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccsc1)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)NC(C)(C)Cc1ccsc1)Cc1cccc(O)c1.CN(C)[C@H](CNC(=S)NCCc1ccsc1)Cc1ccc(O)cc1.CN(C[C@H](Cc1ccc(O)cc1)N(C)C)C(=O)NCCc1ccccc1.C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1cccc(O)c1)N(C)C.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
The InChIKey is LIRKIVGCQXPKKC-MRJIRZQGSA-N. The full InChI is InChI=1S/C22H31N3O2.C21H29N3O2.2C20H29N3O2S.C19H27N3O2S.C18H26N4O2S.C18H25N3OS2/c1-22(2,15-18-8-6-5-7-9-18)24-21(27)23-16-19(25(3)4)14-17-10-12-20(26)13-11-17;1-23(2)19(15-18-9-11-20(25)12-10-18)16-24(3)21(26)22-14-13-17-7-5-4-6-8-17;1-20(2,12-16-9-10-26-14-16)22-19(25)21-13-17(23(3)4)11-15-5-7-18(24)8-6-15;1-20(2,12-16-8-9-26-14-16)22-19(25)21-13-17(23(3)4)10-15-6-5-7-18(24)11-15;1-14(9-16-7-8-25-13-16)21-19(24)20-12-17(22(2)3)10-15-5-4-6-18(23)11-15;1-13(8-15-6-7-25-12-15)21-18(24)20-11-16(22(2)3)9-14-4-5-17(23)19-10-14;1-21(2)16(11-14-3-5-17(22)6-4-14)12-20-18(23)19-9-7-15-8-10-24-13-15/h5-13,19,26H,14-16H2,1-4H3,(H2,23,24,27);4-12,19,25H,13-16H2,1-3H3,(H,22,26);5-10,14,17,24H,11-13H2,1-4H3,(H2,21,22,25);5-9,11,14,17,24H,10,12-13H2,1-4H3,(H2,21,22,25);4-8,11,13-14,17,23H,9-10,12H2,1-3H3,(H2,20,21,24);4-7,10,12-13,16H,8-9,11H2,1-3H3,(H,19,23)(H2,20,21,24);3-6,8,10,13,16,22H,7,9,11-12H2,1-2H3,(H2,19,20,23)/t2*19-;2*17-;14-,17-;13?,16-;16-/m0000000/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea has a molecular weight of 2563.63 g/mol, XLogP of 19.76, 56 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)thiourea;1-[(2S)-2-(dimethylamino)-3-(3-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(6-oxo-1H-pyridin-3-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea is sourced from PubChem (CID 167613100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).