5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione

C13H14N4OS — CID 82873431

IUPAC5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3ccn(C)n3)c2c1
InChIInChI=1S/C13H14N4OS/c1-16-6-5-9(15-16)8-17-12-7-10(18-2)3-4-11(12)14-13(17)19/h3-7H,8H2,1-2H3,(H,14,19)
InChIKeyUTPIKUUGYHQJHL-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.49
Rot. Bonds3

About 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione

5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 82873431) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID82873431
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3ccn(C)n3)c2c1
InChIInChI=1S/C13H14N4OS/c1-16-6-5-9(15-16)8-17-12-7-10(18-2)3-4-11(12)14-13(17)19/h3-7H,8H2,1-2H3,(H,14,19)
InChIKeyUTPIKUUGYHQJHL-UHFFFAOYSA-N
XLogP2.49
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione (CID 82873431) is 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(Cc3ccn(C)n3)c2c1.
What is the InChIKey of 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is UTPIKUUGYHQJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-16-6-5-9(15-16)8-17-12-7-10(18-2)3-4-11(12)14-13(17)19/h3-7H,8H2,1-2H3,(H,14,19).
What are the key properties of 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione?
5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 274.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 82873431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).