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

C11H11BrN2S — CID 12694981

IUPAC(3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESS=C1N[C@@H]2c3cc(Br)ccc3CC[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-/m1/s1
InChIKeyMICFEIUVAKNPMB-NXEZZACHSA-N
MW283.19 g/mol
LogP2.28
Rot. Bonds

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

(3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (PubChem CID 12694981) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.

Molecular Properties

Compound Name(3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
PubChem CID12694981
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name(3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESS=C1N[C@@H]2c3cc(Br)ccc3CC[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-/m1/s1
InChIKeyMICFEIUVAKNPMB-NXEZZACHSA-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'}

Analyze (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione with MolForge

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Related Compounds

7-Fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
CID 12694982
trans-7-Fluoro-3a,4,5,9b-tetrahydronaphth[1,2-d]imidazoline-2-thione
CID 12694983
(3aS,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
CID 21787205
1,3,3a,4,5,9b-Hexahydrobenzo[e]benzimidazole-2-thione
CID 12694973
(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
CID 12694974
trans-3a,4,5,9b-Tetrahydronaphth[1,2-d]imidazoline-2-thione
CID 12694975
8-Bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
CID 12694979
(3aS,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
CID 21787204
(3aS,9bS)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
CID 88745186
7-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]benzimidazole;ethane;pyrrolidine
CID 144540932
4-(3-Bromophenyl)imidazolidine-2-thione
CID 76845332
4-(4-Bromophenyl)imidazolidine-2-thione
CID 77620876

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The IUPAC name of (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (CID 12694981) is (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.
What is the SMILES notation for (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The canonical SMILES for (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is S=C1N[C@@H]2c3cc(Br)ccc3CC[C@H]2N1.
What is the InChIKey of (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The InChIKey is MICFEIUVAKNPMB-NXEZZACHSA-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-/m1/s1.
What are the key properties of (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
(3aR,9bR)-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 (3aR,9bR)-8-bromo-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is sourced from PubChem (CID 12694981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).