8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione

C16H13F2NS — CID 21153722

IUPAC8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESFc1ccc(C2CCc3ccc(F)cc3NC2=S)cc1
InChIInChI=1S/C16H13F2NS/c17-12-5-1-10(2-6-12)14-8-4-11-3-7-13(18)9-15(11)19-16(14)20/h1-3,5-7,9,14H,4,8H2,(H,19,20)
InChIKeyVHPUWWJWDQEJBG-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.43
Rot. Bonds1

About 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione

8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione (PubChem CID 21153722) has the molecular formula C16H13F2NS and a molecular weight of 289.35 g/mol. Its IUPAC name is 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione.

Molecular Properties

Compound Name8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
PubChem CID21153722
Molecular FormulaC16H13F2NS
Molecular Weight289.35 g/mol
Exact Mass289.07
IUPAC Name8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESFc1ccc(C2CCc3ccc(F)cc3NC2=S)cc1
InChIInChI=1S/C16H13F2NS/c17-12-5-1-10(2-6-12)14-8-4-11-3-7-13(18)9-15(11)19-16(14)20/h1-3,5-7,9,14H,4,8H2,(H,19,20)
InChIKeyVHPUWWJWDQEJBG-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The IUPAC name of 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione (CID 21153722) is 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione.
What is the SMILES notation for 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The canonical SMILES for 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione is Fc1ccc(C2CCc3ccc(F)cc3NC2=S)cc1.
What is the InChIKey of 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The InChIKey is VHPUWWJWDQEJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NS/c17-12-5-1-10(2-6-12)14-8-4-11-3-7-13(18)9-15(11)19-16(14)20/h1-3,5-7,9,14H,4,8H2,(H,19,20).
What are the key properties of 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione has a molecular weight of 289.35 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione is sourced from PubChem (CID 21153722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).