N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide

C23H20ClN3O2S — CID 4578829

IUPACN-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1C
InChIInChI=1S/C23H20ClN3O2S/c1-14-9-10-17(11-15(14)2)22(29)27-23(30)26-20-8-4-7-19(13-20)25-21(28)16-5-3-6-18(24)12-16/h3-13H,1-2H3,(H,25,28)(H2,26,27,29,30)
InChIKeyGVGFHTGMXUBRRZ-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.34
Rot. Bonds4

About N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide

N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 4578829) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
PubChem CID4578829
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC NameN-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1C
InChIInChI=1S/C23H20ClN3O2S/c1-14-9-10-17(11-15(14)2)22(29)27-23(30)26-20-8-4-7-19(13-20)25-21(28)16-5-3-6-18(24)12-16/h3-13H,1-2H3,(H,25,28)(H2,26,27,29,30)
InChIKeyGVGFHTGMXUBRRZ-UHFFFAOYSA-N
XLogP5.34
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.34
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

3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232103
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
CID 6945222

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide (CID 4578829) is N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1C.
What is the InChIKey of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is GVGFHTGMXUBRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-14-9-10-17(11-15(14)2)22(29)27-23(30)26-20-8-4-7-19(13-20)25-21(28)16-5-3-6-18(24)12-16/h3-13H,1-2H3,(H,25,28)(H2,26,27,29,30).
What are the key properties of N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide?
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 437.95 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 4578829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).