(3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione

C11H11BrN2S — CID 88745186

IUPAC(3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESS=C1N[C@H]2CCc3ccc(Br)cc3[C@@H]2N1
InChIInChI=1S/C11H11BrN2S/c12-7-3-1-6-2-4-9-10(8(6)5-7)14-11(15)13-9/h1,3,5,9-10H,2,4H2,(H2,13,14,15)/t9-,10-/m0/s1
InChIKeyMICFEIUVAKNPMB-UWVGGRQHSA-N
MW283.19 g/mol
LogP2.28
Rot. Bonds

About (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione

(3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (PubChem CID 88745186) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.

Molecular Properties

Compound Name(3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
PubChem CID88745186
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name(3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESS=C1N[C@H]2CCc3ccc(Br)cc3[C@@H]2N1
InChIInChI=1S/C11H11BrN2S/c12-7-3-1-6-2-4-9-10(8(6)5-7)14-11(15)13-9/h1,3,5,9-10H,2,4H2,(H2,13,14,15)/t9-,10-/m0/s1
InChIKeyMICFEIUVAKNPMB-UWVGGRQHSA-N
XLogP2.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 52.28
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,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The IUPAC name of (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (CID 88745186) is (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.
What is the SMILES notation for (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The canonical SMILES for (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is S=C1N[C@H]2CCc3ccc(Br)cc3[C@@H]2N1.
What is the InChIKey of (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The InChIKey is MICFEIUVAKNPMB-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H11BrN2S/c12-7-3-1-6-2-4-9-10(8(6)5-7)14-11(15)13-9/h1,3,5,9-10H,2,4H2,(H2,13,14,15)/t9-,10-/m0/s1.
What are the key properties of (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
(3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione has a molecular weight of 283.19 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is sourced from PubChem (CID 88745186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).