5-amino-6-methylbenzimidazole-2-thione

C8H7N3S — CID 19422374

IUPAC5-amino-6-methylbenzimidazole-2-thione
SMILESCc1cc2c(cc1N)=NC(=S)N=2
InChIInChI=1S/C8H7N3S/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3
InChIKeyNCBHYKUMXIUXBE-UHFFFAOYSA-N
MW177.23 g/mol
LogP0.11
Rot. Bonds

About 5-amino-6-methylbenzimidazole-2-thione

5-amino-6-methylbenzimidazole-2-thione (PubChem CID 19422374) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 5-amino-6-methylbenzimidazole-2-thione.

Molecular Properties

Compound Name5-amino-6-methylbenzimidazole-2-thione
PubChem CID19422374
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name5-amino-6-methylbenzimidazole-2-thione
SMILESCc1cc2c(cc1N)=NC(=S)N=2
InChIInChI=1S/C8H7N3S/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3
InChIKeyNCBHYKUMXIUXBE-UHFFFAOYSA-N
XLogP0.11
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-methylbenzimidazole-2-thione?
The IUPAC name of 5-amino-6-methylbenzimidazole-2-thione (CID 19422374) is 5-amino-6-methylbenzimidazole-2-thione.
What is the SMILES notation for 5-amino-6-methylbenzimidazole-2-thione?
The canonical SMILES for 5-amino-6-methylbenzimidazole-2-thione is Cc1cc2c(cc1N)=NC(=S)N=2.
What is the InChIKey of 5-amino-6-methylbenzimidazole-2-thione?
The InChIKey is NCBHYKUMXIUXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3.
What are the key properties of 5-amino-6-methylbenzimidazole-2-thione?
5-amino-6-methylbenzimidazole-2-thione has a molecular weight of 177.23 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-methylbenzimidazole-2-thione is sourced from PubChem (CID 19422374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).