5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione

C13H14N4O2S — CID 83008124

IUPAC5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(-c3cnn(C)c3)c2cc1OC
InChIInChI=1S/C13H14N4O2S/c1-16-7-8(6-14-16)17-10-5-12(19-3)11(18-2)4-9(10)15-13(17)20/h4-7H,1-3H3,(H,15,20)
InChIKeyHNPARCPXCRKWKI-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.44
Rot. Bonds3

About 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione

5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione (PubChem CID 83008124) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
PubChem CID83008124
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(-c3cnn(C)c3)c2cc1OC
InChIInChI=1S/C13H14N4O2S/c1-16-7-8(6-14-16)17-10-5-12(19-3)11(18-2)4-9(10)15-13(17)20/h4-7H,1-3H3,(H,15,20)
InChIKeyHNPARCPXCRKWKI-UHFFFAOYSA-N
XLogP2.44
TPSA57.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione (CID 83008124) is 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(-c3cnn(C)c3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
The InChIKey is HNPARCPXCRKWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-16-7-8(6-14-16)17-10-5-12(19-3)11(18-2)4-9(10)15-13(17)20/h4-7H,1-3H3,(H,15,20).
What are the key properties of 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione?
5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione has a molecular weight of 290.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).