7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione

C8H10N2S — CID 143539357

IUPAC7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione
SMILESCC12C=CC=CC1NC(=S)N2
InChIInChI=1S/C8H10N2S/c1-8-5-3-2-4-6(8)9-7(11)10-8/h2-6H,1H3,(H2,9,10,11)
InChIKeyPWLMONVHQUTMJK-UHFFFAOYSA-N
MW166.25 g/mol
LogP0.72
Rot. Bonds

About 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione

7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione (PubChem CID 143539357) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione
PubChem CID143539357
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione
SMILESCC12C=CC=CC1NC(=S)N2
InChIInChI=1S/C8H10N2S/c1-8-5-3-2-4-6(8)9-7(11)10-8/h2-6H,1H3,(H2,9,10,11)
InChIKeyPWLMONVHQUTMJK-UHFFFAOYSA-N
XLogP0.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione?
The IUPAC name of 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione (CID 143539357) is 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione.
What is the SMILES notation for 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione?
The canonical SMILES for 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione is CC12C=CC=CC1NC(=S)N2.
What is the InChIKey of 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione?
The InChIKey is PWLMONVHQUTMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-8-5-3-2-4-6(8)9-7(11)10-8/h2-6H,1H3,(H2,9,10,11).
What are the key properties of 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione?
7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione has a molecular weight of 166.25 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 143539357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).