N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide

C23H20ClN3O2S — CID 4937543

IUPACN-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-27(15-16-7-3-2-4-8-16)22(29)19-9-5-6-10-20(19)25-23(30)26-21(28)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3,(H2,25,26,28,30)
InChIKeyPUKYSVZJWJCWGT-UHFFFAOYSA-N
MW437.95 g/mol
LogP4.74
Rot. Bonds5

About N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide

N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide (PubChem CID 4937543) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
PubChem CID4937543
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC NameN-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-27(15-16-7-3-2-4-8-16)22(29)19-9-5-6-10-20(19)25-23(30)26-21(28)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3,(H2,25,26,28,30)
InChIKeyPUKYSVZJWJCWGT-UHFFFAOYSA-N
XLogP4.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979
N-benzyl-2-[(4-tert-butylbenzoyl)amino]-N-methylbenzamide
CID 4937393
N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163913
N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 17150096
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559
2-[(2-bromobenzoyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 55358384
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide (CID 4937543) is N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide is CN(Cc1ccccc1)C(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide?
The InChIKey is PUKYSVZJWJCWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-27(15-16-7-3-2-4-8-16)22(29)19-9-5-6-10-20(19)25-23(30)26-21(28)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3,(H2,25,26,28,30).
What are the key properties of N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide?
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide has a molecular weight of 437.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 4937543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).