2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide

C21H22ClN3O2S — CID 1015644

IUPAC2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c22-15-12-10-14(11-13-15)19(26)25-21(28)24-18-9-5-4-8-17(18)20(27)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H,23,27)(H2,24,25,26,28)
InChIKeyKOZXONKIDYQQRA-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.53
Rot. Bonds4

About 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide

2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide (PubChem CID 1015644) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
PubChem CID1015644
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c22-15-12-10-14(11-13-15)19(26)25-21(28)24-18-9-5-4-8-17(18)20(27)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H,23,27)(H2,24,25,26,28)
InChIKeyKOZXONKIDYQQRA-UHFFFAOYSA-N
XLogP4.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252
2-(4-chlorobenzoyl)-N-cycloheptylbenzamide
CID 11841438
methyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178227
N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787541
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
2-(4-chlorobenzoyl)-N-cyclopentylbenzamide
CID 11841269

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide?
The IUPAC name of 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide (CID 1015644) is 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide.
What is the SMILES notation for 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide?
The canonical SMILES for 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide is O=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide?
The InChIKey is KOZXONKIDYQQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c22-15-12-10-14(11-13-15)19(26)25-21(28)24-18-9-5-4-8-17(18)20(27)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H,23,27)(H2,24,25,26,28).
What are the key properties of 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide?
2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide has a molecular weight of 415.95 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide is sourced from PubChem (CID 1015644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).