6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione

C14H14N4S — CID 55122237

IUPAC6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2Cc1cnc(C)cn1
InChIInChI=1S/C14H14N4S/c1-9-3-4-13-12(5-9)17-14(19)18(13)8-11-7-15-10(2)6-16-11/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyUGJXOPPLVAQLCT-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.15
Rot. Bonds2

About 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione

6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 55122237) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID55122237
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2Cc1cnc(C)cn1
InChIInChI=1S/C14H14N4S/c1-9-3-4-13-12(5-9)17-14(19)18(13)8-11-7-15-10(2)6-16-11/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyUGJXOPPLVAQLCT-UHFFFAOYSA-N
XLogP3.15
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.15
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 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione (CID 55122237) is 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2Cc1cnc(C)cn1.
What is the InChIKey of 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is UGJXOPPLVAQLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-9-3-4-13-12(5-9)17-14(19)18(13)8-11-7-15-10(2)6-16-11/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione?
6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 270.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 55122237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).