N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide

C22H18ClN3O2S — CID 4629267

IUPACN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-14-5-2-3-8-19(14)21(28)26-22(29)25-18-11-9-17(10-12-18)24-20(27)15-6-4-7-16(23)13-15/h2-13H,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyLFHUPKYHLIOFSU-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.03
Rot. Bonds4

About N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide

N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 4629267) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID4629267
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC NameN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-14-5-2-3-8-19(14)21(28)26-22(29)25-18-11-9-17(10-12-18)24-20(27)15-6-4-7-16(23)13-15/h2-13H,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyLFHUPKYHLIOFSU-UHFFFAOYSA-N
XLogP5.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.03
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-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17103583
5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4629263
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide (CID 4629267) is N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is LFHUPKYHLIOFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-14-5-2-3-8-19(14)21(28)26-22(29)25-18-11-9-17(10-12-18)24-20(27)15-6-4-7-16(23)13-15/h2-13H,1H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide?
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 423.93 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 4629267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).