1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea

C22H29N3OS — CID 8656530

IUPAC1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)cc1C
InChIInChI=1S/C22H29N3OS/c1-16-9-10-20(15-17(16)2)24-22(27)23-18(3)21(19-7-5-4-6-8-19)25-11-13-26-14-12-25/h4-10,15,18,21H,11-14H2,1-3H3,(H2,23,24,27)/t18-,21+/m1/s1
InChIKeyJUIXFFAOMYIJBR-NQIIRXRSSA-N
MW383.56 g/mol
LogP4.05
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea

1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea (PubChem CID 8656530) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
PubChem CID8656530
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)cc1C
InChIInChI=1S/C22H29N3OS/c1-16-9-10-20(15-17(16)2)24-22(27)23-18(3)21(19-7-5-4-6-8-19)25-11-13-26-14-12-25/h4-10,15,18,21H,11-14H2,1-3H3,(H2,23,24,27)/t18-,21+/m1/s1
InChIKeyJUIXFFAOMYIJBR-NQIIRXRSSA-N
XLogP4.05
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656574
1-(4-chlorophenyl)-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 3885285
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656601
1-(3,4-dichlorophenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 2326040
1-(3,4-dichlorophenyl)-3-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 2326038
1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 5002179
N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
CID 2326068
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)but-2-ynamide
CID 146098369
1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889189
1-(4-cyanophenyl)-3-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 51934898
1-(4-cyanophenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 51934899
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2049741

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea (CID 8656530) is 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea is Cc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
The InChIKey is JUIXFFAOMYIJBR-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-16-9-10-20(15-17(16)2)24-22(27)23-18(3)21(19-7-5-4-6-8-19)25-11-13-26-14-12-25/h4-10,15,18,21H,11-14H2,1-3H3,(H2,23,24,27)/t18-,21+/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea has a molecular weight of 383.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 8656530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).