3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide

C17H16ClN3O2S — CID 17232103

IUPAC3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClN3O2S/c1-21(2)16(23)12-6-4-8-14(10-12)19-17(24)20-15(22)11-5-3-7-13(18)9-11/h3-10H,1-2H3,(H2,19,20,22,24)
InChIKeyXRWJHGHTGYSNTF-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.17
Rot. Bonds3

About 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide

3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 17232103) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
PubChem CID17232103
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClN3O2S/c1-21(2)16(23)12-6-4-8-14(10-12)19-17(24)20-15(22)11-5-3-7-13(18)9-11/h3-10H,1-2H3,(H2,19,20,22,24)
InChIKeyXRWJHGHTGYSNTF-UHFFFAOYSA-N
XLogP3.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.17
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

3-[(4-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232054
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
3-chloro-N-(dimethylcarbamothioyl)benzamide
CID 2302012
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227923
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide (CID 17232103) is 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is XRWJHGHTGYSNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-21(2)16(23)12-6-4-8-14(10-12)19-17(24)20-15(22)11-5-3-7-13(18)9-11/h3-10H,1-2H3,(H2,19,20,22,24).
What are the key properties of 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 361.85 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 17232103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).