6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione

C11H9ClN4S — CID 79778311

IUPAC6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione
SMILESCn1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)n1
InChIInChI=1S/C11H9ClN4S/c1-15-5-4-10(14-15)16-9-3-2-7(12)6-8(9)13-11(16)17/h2-6H,1H3,(H,13,17)
InChIKeyCDSRACILJUMQAN-UHFFFAOYSA-N
MW264.74 g/mol
LogP3.07
Rot. Bonds1

About 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione

6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione (PubChem CID 79778311) has the molecular formula C11H9ClN4S and a molecular weight of 264.74 g/mol. Its IUPAC name is 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione
PubChem CID79778311
Molecular FormulaC11H9ClN4S
Molecular Weight264.74 g/mol
Exact Mass264.02
IUPAC Name6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione
SMILESCn1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)n1
InChIInChI=1S/C11H9ClN4S/c1-15-5-4-10(14-15)16-9-3-2-7(12)6-8(9)13-11(16)17/h2-6H,1H3,(H,13,17)
InChIKeyCDSRACILJUMQAN-UHFFFAOYSA-N
XLogP3.07
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114251188
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
5-methoxy-3-(1-methylpyrazol-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286823
6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 115471713
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
4-methyl-3-(1-methylpyrazol-3-yl)-1H-imidazole-2-thione
CID 81335706
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione (CID 79778311) is 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione is Cn1ccc(-n2c(=S)[nH]c3cc(Cl)ccc32)n1.
What is the InChIKey of 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is CDSRACILJUMQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S/c1-15-5-4-10(14-15)16-9-3-2-7(12)6-8(9)13-11(16)17/h2-6H,1H3,(H,13,17).
What are the key properties of 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione?
6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 264.74 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 79778311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).