N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide

C16H15ClN2OS — CID 918716

IUPACN-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-7-11(2)9-12(8-10)15(20)19-16(21)18-14-5-3-13(17)4-6-14/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyKOWFKOIZSXUSSW-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.08
Rot. Bonds2

About N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 918716) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID918716
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2OS/c1-10-7-11(2)9-12(8-10)15(20)19-16(21)18-14-5-3-13(17)4-6-14/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyKOWFKOIZSXUSSW-UHFFFAOYSA-N
XLogP4.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 918716) is N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is KOWFKOIZSXUSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-7-11(2)9-12(8-10)15(20)19-16(21)18-14-5-3-13(17)4-6-14/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 318.83 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 918716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).