4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione

C12H11ClN4S — CID 82873820

IUPAC4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1ccc(Cn2c(=S)[nH]c3cccc(Cl)c32)n1
InChIInChI=1S/C12H11ClN4S/c1-16-6-5-8(15-16)7-17-11-9(13)3-2-4-10(11)14-12(17)18/h2-6H,7H2,1H3,(H,14,18)
InChIKeyJSXUEHORPXQXAN-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.13
Rot. Bonds2

About 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione

4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 82873820) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID82873820
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1ccc(Cn2c(=S)[nH]c3cccc(Cl)c32)n1
InChIInChI=1S/C12H11ClN4S/c1-16-6-5-8(15-16)7-17-11-9(13)3-2-4-10(11)14-12(17)18/h2-6H,7H2,1H3,(H,14,18)
InChIKeyJSXUEHORPXQXAN-UHFFFAOYSA-N
XLogP3.13
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione (CID 82873820) is 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione is Cn1ccc(Cn2c(=S)[nH]c3cccc(Cl)c32)n1.
What is the InChIKey of 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is JSXUEHORPXQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-16-6-5-8(15-16)7-17-11-9(13)3-2-4-10(11)14-12(17)18/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 278.77 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 82873820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).