3,4-dihydroazepine-7-thione

C6H7NS — CID 123833377

IUPAC3,4-dihydroazepine-7-thione
SMILESS=C1C=CCCC=N1
InChIInChI=1S/C6H7NS/c8-6-4-2-1-3-5-7-6/h2,4-5H,1,3H2
InChIKeyFUFFGCBOJDLNEG-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.73
Rot. Bonds

About 3,4-dihydroazepine-7-thione

3,4-dihydroazepine-7-thione (PubChem CID 123833377) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 3,4-dihydroazepine-7-thione.

Molecular Properties

Compound Name3,4-dihydroazepine-7-thione
PubChem CID123833377
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name3,4-dihydroazepine-7-thione
SMILESS=C1C=CCCC=N1
InChIInChI=1S/C6H7NS/c8-6-4-2-1-3-5-7-6/h2,4-5H,1,3H2
InChIKeyFUFFGCBOJDLNEG-UHFFFAOYSA-N
XLogP1.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3,4-dihydroazepine-7-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyridine-3(2H)-thione
CID 13507521
Pyridine-2(3H)-thione
CID 14762675
3H-pyridine-6-thione
CID 20593761
3,6-Dihydroazepine-2-thione
CID 57200057
5,6-dihydro-2H-azepine
CID 90812377
2,5-Dihydropyridine;methanethione
CID 141965720
2,5-Dihydropyridine-3-thiol
CID 144410384
2-deuterio-5,6-dihydro-2H-azepine
CID 175703480
3-iodo-3H-pyridine-6-thione
CID 78388326

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroazepine-7-thione?
The IUPAC name of 3,4-dihydroazepine-7-thione (CID 123833377) is 3,4-dihydroazepine-7-thione.
What is the SMILES notation for 3,4-dihydroazepine-7-thione?
The canonical SMILES for 3,4-dihydroazepine-7-thione is S=C1C=CCCC=N1.
What is the InChIKey of 3,4-dihydroazepine-7-thione?
The InChIKey is FUFFGCBOJDLNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c8-6-4-2-1-3-5-7-6/h2,4-5H,1,3H2.
What are the key properties of 3,4-dihydroazepine-7-thione?
3,4-dihydroazepine-7-thione has a molecular weight of 125.20 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroazepine-7-thione is sourced from PubChem (CID 123833377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).