1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea

C16H22ClN3OS — CID 11946080

IUPAC1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS/c1-10-4-3-5-14(11(10)2)18-16(22)20-19-15(21)12-6-8-13(17)9-7-12/h6-11,14H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/t10-,11+,14+/m0/s1
InChIKeyRHSUSFLKKGCLDA-MISXGVKJSA-N
MW339.89 g/mol
LogP3.27
Rot. Bonds2

About 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea

1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946080) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946080
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS/c1-10-4-3-5-14(11(10)2)18-16(22)20-19-15(21)12-6-8-13(17)9-7-12/h6-11,14H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/t10-,11+,14+/m0/s1
InChIKeyRHSUSFLKKGCLDA-MISXGVKJSA-N
XLogP3.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.27
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-[(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
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiourea
CID 11927440
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (CID 11946080) is 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is RHSUSFLKKGCLDA-MISXGVKJSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-10-4-3-5-14(11(10)2)18-16(22)20-19-15(21)12-6-8-13(17)9-7-12/h6-11,14H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/t10-,11+,14+/m0/s1.
What are the key properties of 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 339.89 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).