(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione

C11H12N2S — CID 12694974

IUPAC(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESS=C1N[C@H]2CCc3ccccc3[C@H]2N1
InChIInChI=1S/C11H12N2S/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1-4,9-10H,5-6H2,(H2,12,13,14)/t9-,10+/m0/s1
InChIKeyNQMZUNCAJAGFKR-VHSXEESVSA-N
MW204.30 g/mol
LogP1.52
Rot. Bonds

About (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione

(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (PubChem CID 12694974) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.

Molecular Properties

Compound Name(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
PubChem CID12694974
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESS=C1N[C@H]2CCc3ccccc3[C@H]2N1
InChIInChI=1S/C11H12N2S/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1-4,9-10H,5-6H2,(H2,12,13,14)/t9-,10+/m0/s1
InChIKeyNQMZUNCAJAGFKR-VHSXEESVSA-N
XLogP1.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 51.52
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 (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The IUPAC name of (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (CID 12694974) is (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.
What is the SMILES notation for (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The canonical SMILES for (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is S=C1N[C@H]2CCc3ccccc3[C@H]2N1.
What is the InChIKey of (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The InChIKey is NQMZUNCAJAGFKR-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12N2S/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1-4,9-10H,5-6H2,(H2,12,13,14)/t9-,10+/m0/s1.
What are the key properties of (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione has a molecular weight of 204.30 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is sourced from PubChem (CID 12694974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).