3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide

C21H22ClN3O2S — CID 28587912

IUPAC3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c22-16-6-4-5-15(13-16)20(27)25-21(28)24-18-11-9-14(10-12-18)19(26)23-17-7-2-1-3-8-17/h4-6,9-13,17H,1-3,7-8H2,(H,23,26)(H2,24,25,27,28)
InChIKeyALSNYUOICAWIKR-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.53
Rot. Bonds4

About 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 28587912) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID28587912
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c22-16-6-4-5-15(13-16)20(27)25-21(28)24-18-11-9-14(10-12-18)19(26)23-17-7-2-1-3-8-17/h4-6,9-13,17H,1-3,7-8H2,(H,23,26)(H2,24,25,27,28)
InChIKeyALSNYUOICAWIKR-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

3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
1-N-(4-chlorophenyl)-3-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109056113
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940489
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
N-cyclohexyl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786593
3-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 46463549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 28587912) is 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ALSNYUOICAWIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c22-16-6-4-5-15(13-16)20(27)25-21(28)24-18-11-9-14(10-12-18)19(26)23-17-7-2-1-3-8-17/h4-6,9-13,17H,1-3,7-8H2,(H,23,26)(H2,24,25,27,28).
What are the key properties of 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide 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 3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28587912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).