5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione

C16H16N2O2S — CID 83005907

IUPAC5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(-c3cccc(C)c3)c2cc1OC
InChIInChI=1S/C16H16N2O2S/c1-10-5-4-6-11(7-10)18-13-9-15(20-3)14(19-2)8-12(13)17-16(18)21/h4-9H,1-3H3,(H,17,21)
InChIKeyRKVLEOKBJFYGMT-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.01
Rot. Bonds3

About 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione

5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 83005907) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID83005907
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(-c3cccc(C)c3)c2cc1OC
InChIInChI=1S/C16H16N2O2S/c1-10-5-4-6-11(7-10)18-13-9-15(20-3)14(19-2)8-12(13)17-16(18)21/h4-9H,1-3H3,(H,17,21)
InChIKeyRKVLEOKBJFYGMT-UHFFFAOYSA-N
XLogP4.01
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.01
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 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione (CID 83005907) is 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(-c3cccc(C)c3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is RKVLEOKBJFYGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-5-4-6-11(7-10)18-13-9-15(20-3)14(19-2)8-12(13)17-16(18)21/h4-9H,1-3H3,(H,17,21).
What are the key properties of 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione?
5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 300.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-(3-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 83005907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).