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

C14H16N4S — CID 106105635

IUPAC4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCc3ccn(C)n3)c12
InChIInChI=1S/C14H16N4S/c1-10-4-3-5-12-13(10)18(14(19)15-12)9-7-11-6-8-17(2)16-11/h3-6,8H,7,9H2,1-2H3,(H,15,19)
InChIKeyHJCATNLWZMSZGD-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.98
Rot. Bonds3

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

4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106105635) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106105635
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCc3ccn(C)n3)c12
InChIInChI=1S/C14H16N4S/c1-10-4-3-5-12-13(10)18(14(19)15-12)9-7-11-6-8-17(2)16-11/h3-6,8H,7,9H2,1-2H3,(H,15,19)
InChIKeyHJCATNLWZMSZGD-UHFFFAOYSA-N
XLogP2.98
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.98
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-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 106105635) is 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(CCc3ccn(C)n3)c12.
What is the InChIKey of 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is HJCATNLWZMSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-10-4-3-5-12-13(10)18(14(19)15-12)9-7-11-6-8-17(2)16-11/h3-6,8H,7,9H2,1-2H3,(H,15,19).
What are the key properties of 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 272.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106105635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).