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

C23H20ClN3O3S — CID 17103583

IUPACN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-14-5-3-8-19(20(14)30-2)22(29)27-23(31)26-18-11-9-17(10-12-18)25-21(28)15-6-4-7-16(24)13-15/h3-13H,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyNLSVCWMZQOFDJH-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.04
Rot. Bonds5

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

N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17103583) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17103583
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-14-5-3-8-19(20(14)30-2)22(29)27-23(31)26-18-11-9-17(10-12-18)25-21(28)15-6-4-7-16(24)13-15/h3-13H,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyNLSVCWMZQOFDJH-UHFFFAOYSA-N
XLogP5.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylbenzamide
CID 4629267
5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4629263
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1295574
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[4-[(3-chlorobenzoyl)amino]phenyl]-2,6-dimethoxybenzamide
CID 22775702

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17103583) is N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is NLSVCWMZQOFDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14-5-3-8-19(20(14)30-2)22(29)27-23(31)26-18-11-9-17(10-12-18)25-21(28)15-6-4-7-16(24)13-15/h3-13H,1-2H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 453.95 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17103583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).