1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea

C23H29N3OS — CID 11946242

IUPAC1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3OS/c1-16-10-9-15-20(17(16)2)24-23(28)26-25-22(27)21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,16-17,20-21H,9-10,15H2,1-2H3,(H,25,27)(H2,24,26,28)/t16-,17+,20+/m0/s1
InChIKeyMOWCUAPHVYLCSV-SQGPQFPESA-N
MW395.57 g/mol
LogP4.14
Rot. Bonds4

About 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea (PubChem CID 11946242) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
PubChem CID11946242
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3OS/c1-16-10-9-15-20(17(16)2)24-23(28)26-25-22(27)21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,16-17,20-21H,9-10,15H2,1-2H3,(H,25,27)(H2,24,26,28)/t16-,17+,20+/m0/s1
InChIKeyMOWCUAPHVYLCSV-SQGPQFPESA-N
XLogP4.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2S)-2-phenylpentanoyl]amino]thiourea
CID 11946403
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea
CID 11946404
N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 11946157
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
N-[(1S,2R)-2-methylcyclohexyl]-2,2-diphenylacetamide
CID 7909419
N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 11937143
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea?
The IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea (CID 11946242) is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea.
What is the SMILES notation for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea?
The canonical SMILES for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea?
The InChIKey is MOWCUAPHVYLCSV-SQGPQFPESA-N. The full InChI is InChI=1S/C23H29N3OS/c1-16-10-9-15-20(17(16)2)24-23(28)26-25-22(27)21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,16-17,20-21H,9-10,15H2,1-2H3,(H,25,27)(H2,24,26,28)/t16-,17+,20+/m0/s1.
What are the key properties of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea?
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea has a molecular weight of 395.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea is sourced from PubChem (CID 11946242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).