5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione

C16H10ClN3S — CID 115469930

IUPAC5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1-c1cccc2cnccc12
InChIInChI=1S/C16H10ClN3S/c17-11-4-5-13-15(8-11)20(16(21)19-13)14-3-1-2-10-9-18-7-6-12(10)14/h1-9H,(H,19,21)
InChIKeyFXTRCVKZSGDIOL-UHFFFAOYSA-N
MW311.80 g/mol
LogP4.89
Rot. Bonds1

About 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione

5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione (PubChem CID 115469930) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione
PubChem CID115469930
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1-c1cccc2cnccc12
InChIInChI=1S/C16H10ClN3S/c17-11-4-5-13-15(8-11)20(16(21)19-13)14-3-1-2-10-9-18-7-6-12(10)14/h1-9H,(H,19,21)
InChIKeyFXTRCVKZSGDIOL-UHFFFAOYSA-N
XLogP4.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115470010
3-naphthalen-1-yl-1H-benzimidazole-2-thione
CID 29067678
5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
CID 115470025
5-chloro-3-phenyl-1H-benzimidazole-2-thione
CID 3061814
4-chloro-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile
CID 79295482
5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
CID 115469978
3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81141038
6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
1-(5-chloro-2,4-dimethoxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79272608
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
1-(2-fluoro-4-methylphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295374
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione (CID 115469930) is 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1-c1cccc2cnccc12.
What is the InChIKey of 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione?
The InChIKey is FXTRCVKZSGDIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c17-11-4-5-13-15(8-11)20(16(21)19-13)14-3-1-2-10-9-18-7-6-12(10)14/h1-9H,(H,19,21).
What are the key properties of 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione?
5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione has a molecular weight of 311.80 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115469930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).