N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide

C21H17ClN2OS — CID 2209632

IUPACN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C21H17ClN2OS/c1-14-7-12-18(13-19(14)22)23-21(26)24-20(25)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,26)
InChIKeyCMERDNSQULYQSD-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.44
Rot. Bonds3

About N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide (PubChem CID 2209632) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
PubChem CID2209632
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C21H17ClN2OS/c1-14-7-12-18(13-19(14)22)23-21(26)24-20(25)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,26)
InChIKeyCMERDNSQULYQSD-UHFFFAOYSA-N
XLogP5.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.44
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-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide (CID 2209632) is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is CMERDNSQULYQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-14-7-12-18(13-19(14)22)23-21(26)24-20(25)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,26).
What are the key properties of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide?
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 380.90 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 2209632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).