1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea

C22H32N4OS+2 — CID 2149902

IUPAC1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C22H30N4OS/c1-17(23-22(28)24-19-11-7-8-12-20(19)27-3)21(18-9-5-4-6-10-18)26-15-13-25(2)14-16-26/h4-12,17,21H,13-16H2,1-3H3,(H2,23,24,28)/p+2/t17-,21-/m1/s1
InChIKeyDAHNHJCGFXWVRJ-DYESRHJHSA-P
MW400.59 g/mol
LogP0.52
Rot. Bonds6

About 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea

1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea (PubChem CID 2149902) has the molecular formula C22H32N4OS+2 and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
PubChem CID2149902
Molecular FormulaC22H32N4OS+2
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C22H30N4OS/c1-17(23-22(28)24-19-11-7-8-12-20(19)27-3)21(18-9-5-4-6-10-18)26-15-13-25(2)14-16-26/h4-12,17,21H,13-16H2,1-3H3,(H2,23,24,28)/p+2/t17-,21-/m1/s1
InChIKeyDAHNHJCGFXWVRJ-DYESRHJHSA-P
XLogP0.52
TPSA42.17 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 2326099
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
1-(4-ethoxyphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656513
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide
CID 2343170
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
CID 7036833
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea (CID 2149902) is 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea is COc1ccccc1NC(=S)N[C@H](C)[C@H](c1ccccc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
The InChIKey is DAHNHJCGFXWVRJ-DYESRHJHSA-P. The full InChI is InChI=1S/C22H30N4OS/c1-17(23-22(28)24-19-11-7-8-12-20(19)27-3)21(18-9-5-4-6-10-18)26-15-13-25(2)14-16-26/h4-12,17,21H,13-16H2,1-3H3,(H2,23,24,28)/p+2/t17-,21-/m1/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea?
1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea has a molecular weight of 400.59 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 2149902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).