2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol

C7H10N2S — CID 87279684

IUPAC2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol
SMILESSC1NC2=CC=CCC2N1
InChIInChI=1S/C7H10N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-3,6-10H,4H2
InChIKeyMCGDTQUBRCYPRR-UHFFFAOYSA-N
MW154.24 g/mol
LogP0.61
Rot. Bonds

About 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol

2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol (PubChem CID 87279684) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol
PubChem CID87279684
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol
SMILESSC1NC2=CC=CCC2N1
InChIInChI=1S/C7H10N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-3,6-10H,4H2
InChIKeyMCGDTQUBRCYPRR-UHFFFAOYSA-N
XLogP0.61
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol (CID 87279684) is 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol is SC1NC2=CC=CCC2N1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol?
The InChIKey is MCGDTQUBRCYPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-3,6-10H,4H2.
What are the key properties of 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol?
2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol has a molecular weight of 154.24 g/mol, XLogP of 0.61, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol is sourced from PubChem (CID 87279684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).