3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide

C16H12ClN3OS — CID 87472107

IUPAC3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccc2cc[nH]c2c1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3OS/c17-12-3-1-2-11(8-12)15(21)20-16(22)19-13-5-4-10-6-7-18-14(10)9-13/h1-9,18H,(H2,19,20,21,22)
InChIKeyNVIJZJQNEZYQGI-UHFFFAOYSA-N
MW329.81 g/mol
LogP3.95
Rot. Bonds2

About 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide

3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide (PubChem CID 87472107) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide
PubChem CID87472107
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ccc2cc[nH]c2c1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3OS/c17-12-3-1-2-11(8-12)15(21)20-16(22)19-13-5-4-10-6-7-18-14(10)9-13/h1-9,18H,(H2,19,20,21,22)
InChIKeyNVIJZJQNEZYQGI-UHFFFAOYSA-N
XLogP3.95
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
N-(3-chlorophenyl)-1H-indole-5-carboxamide
CID 55230182
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232103
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
CID 17094914
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide?
The IUPAC name of 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide (CID 87472107) is 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide?
The canonical SMILES for 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ccc2cc[nH]c2c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide?
The InChIKey is NVIJZJQNEZYQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-12-3-1-2-11(8-12)15(21)20-16(22)19-13-5-4-10-6-7-18-14(10)9-13/h1-9,18H,(H2,19,20,21,22).
What are the key properties of 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide?
3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide has a molecular weight of 329.81 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-indol-6-ylcarbamothioyl)benzamide is sourced from PubChem (CID 87472107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).