1,3,3a,7a-tetrahydrobenzimidazole-2-thione

C7H8N2S — CID 54012176

IUPAC1,3,3a,7a-tetrahydrobenzimidazole-2-thione
SMILESS=C1NC2C=CC=CC2N1
InChIInChI=1S/C7H8N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-6H,(H2,8,9,10)
InChIKeyKTCQYJJYMDJOHE-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.33
Rot. Bonds

About 1,3,3a,7a-tetrahydrobenzimidazole-2-thione

1,3,3a,7a-tetrahydrobenzimidazole-2-thione (PubChem CID 54012176) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 1,3,3a,7a-tetrahydrobenzimidazole-2-thione.

Molecular Properties

Compound Name1,3,3a,7a-tetrahydrobenzimidazole-2-thione
PubChem CID54012176
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name1,3,3a,7a-tetrahydrobenzimidazole-2-thione
SMILESS=C1NC2C=CC=CC2N1
InChIInChI=1S/C7H8N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-6H,(H2,8,9,10)
InChIKeyKTCQYJJYMDJOHE-UHFFFAOYSA-N
XLogP0.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.33
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 1,3,3a,7a-tetrahydrobenzimidazole-2-thione?
The IUPAC name of 1,3,3a,7a-tetrahydrobenzimidazole-2-thione (CID 54012176) is 1,3,3a,7a-tetrahydrobenzimidazole-2-thione.
What is the SMILES notation for 1,3,3a,7a-tetrahydrobenzimidazole-2-thione?
The canonical SMILES for 1,3,3a,7a-tetrahydrobenzimidazole-2-thione is S=C1NC2C=CC=CC2N1.
What is the InChIKey of 1,3,3a,7a-tetrahydrobenzimidazole-2-thione?
The InChIKey is KTCQYJJYMDJOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-6H,(H2,8,9,10).
What are the key properties of 1,3,3a,7a-tetrahydrobenzimidazole-2-thione?
1,3,3a,7a-tetrahydrobenzimidazole-2-thione has a molecular weight of 152.22 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,7a-tetrahydrobenzimidazole-2-thione is sourced from PubChem (CID 54012176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).