(3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione

C11H11FN2S — CID 12694983

IUPAC(3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESFc1ccc2c(c1)CC[C@H]1NC(=S)N[C@H]21
InChIInChI=1S/C11H11FN2S/c12-7-2-3-8-6(5-7)1-4-9-10(8)14-11(15)13-9/h2-3,5,9-10H,1,4H2,(H2,13,14,15)/t9-,10-/m1/s1
InChIKeyPKZOKNPEVHKKEW-NXEZZACHSA-N
MW222.29 g/mol
LogP1.66
Rot. Bonds

About (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione

(3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (PubChem CID 12694983) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.

Molecular Properties

Compound Name(3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
PubChem CID12694983
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name(3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione
SMILESFc1ccc2c(c1)CC[C@H]1NC(=S)N[C@H]21
InChIInChI=1S/C11H11FN2S/c12-7-2-3-8-6(5-7)1-4-9-10(8)14-11(15)13-9/h2-3,5,9-10H,1,4H2,(H2,13,14,15)/t9-,10-/m1/s1
InChIKeyPKZOKNPEVHKKEW-NXEZZACHSA-N
XLogP1.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.66
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 (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The IUPAC name of (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione (CID 12694983) is (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione.
What is the SMILES notation for (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The canonical SMILES for (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is Fc1ccc2c(c1)CC[C@H]1NC(=S)N[C@H]21.
What is the InChIKey of (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
The InChIKey is PKZOKNPEVHKKEW-NXEZZACHSA-N. The full InChI is InChI=1S/C11H11FN2S/c12-7-2-3-8-6(5-7)1-4-9-10(8)14-11(15)13-9/h2-3,5,9-10H,1,4H2,(H2,13,14,15)/t9-,10-/m1/s1.
What are the key properties of (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione?
(3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione has a molecular weight of 222.29 g/mol, XLogP of 1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]benzimidazole-2-thione is sourced from PubChem (CID 12694983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).