3,6-dihydroazepine-2-thione

C6H7NS — CID 57200057

IUPAC3,6-dihydroazepine-2-thione
SMILESS=C1CC=CCC=N1
InChIInChI=1S/C6H7NS/c8-6-4-2-1-3-5-7-6/h1-2,5H,3-4H2
InChIKeyWIYFLUQQDMBGHS-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.73
Rot. Bonds

About 3,6-dihydroazepine-2-thione

3,6-dihydroazepine-2-thione (PubChem CID 57200057) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 3,6-dihydroazepine-2-thione.

Molecular Properties

Compound Name3,6-dihydroazepine-2-thione
PubChem CID57200057
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name3,6-dihydroazepine-2-thione
SMILESS=C1CC=CCC=N1
InChIInChI=1S/C6H7NS/c8-6-4-2-1-3-5-7-6/h1-2,5H,3-4H2
InChIKeyWIYFLUQQDMBGHS-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Pyridine-3(2H)-thione
CID 13507521
Pyridine-2(3H)-thione
CID 14762675
Diazepine-4-thione
CID 19778625
3-fluoro-3H-pyridine-2-thione
CID 74019610
Azepine-4-thione
CID 17806261
3H-pyridine-6-thione
CID 20593761
3,6-dihydro-2H-azepine
CID 57008332
3,4-Dihydroazepine-7-thione
CID 123833377
Azepine-3-thione
CID 137124154
2,5-Dihydropyridine;methanethione
CID 141965720
2-deuterio-3,6-dihydro-2H-azepine
CID 175703509
3-iodo-3H-pyridine-6-thione
CID 78388326

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroazepine-2-thione?
The IUPAC name of 3,6-dihydroazepine-2-thione (CID 57200057) is 3,6-dihydroazepine-2-thione.
What is the SMILES notation for 3,6-dihydroazepine-2-thione?
The canonical SMILES for 3,6-dihydroazepine-2-thione is S=C1CC=CCC=N1.
What is the InChIKey of 3,6-dihydroazepine-2-thione?
The InChIKey is WIYFLUQQDMBGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c8-6-4-2-1-3-5-7-6/h1-2,5H,3-4H2.
What are the key properties of 3,6-dihydroazepine-2-thione?
3,6-dihydroazepine-2-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 3,6-dihydroazepine-2-thione is sourced from PubChem (CID 57200057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).