azepine-3-thione

C6H5NS — CID 137124154

IUPACazepine-3-thione
SMILESS=c1ccccnc1
InChIInChI=1S/C6H5NS/c8-6-3-1-2-4-7-5-6/h1-5H
InChIKeyJWCQGVNTXQPLTE-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.81
Rot. Bonds

About azepine-3-thione

azepine-3-thione (PubChem CID 137124154) has the molecular formula C6H5NS and a molecular weight of 123.18 g/mol. Its IUPAC name is azepine-3-thione.

Molecular Properties

Compound Nameazepine-3-thione
PubChem CID137124154
Molecular FormulaC6H5NS
Molecular Weight123.18 g/mol
Exact Mass123.01
IUPAC Nameazepine-3-thione
SMILESS=c1ccccnc1
InChIInChI=1S/C6H5NS/c8-6-3-1-2-4-7-5-6/h1-5H
InChIKeyJWCQGVNTXQPLTE-UHFFFAOYSA-N
XLogP1.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3H-Azepine
CID 21672373
Azepine-4-thione
CID 17806261
2-deuterio-3H-azepine
CID 56631948
3,6-Dihydroazepine-2-thione
CID 57200057
2,4-dideuterio-3H-azepine
CID 152115294
3H-azepine;hydron
CID 174627618

Frequently Asked Questions

What is the IUPAC name of azepine-3-thione?
The IUPAC name of azepine-3-thione (CID 137124154) is azepine-3-thione.
What is the SMILES notation for azepine-3-thione?
The canonical SMILES for azepine-3-thione is S=c1ccccnc1.
What is the InChIKey of azepine-3-thione?
The InChIKey is JWCQGVNTXQPLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS/c8-6-3-1-2-4-7-5-6/h1-5H.
What are the key properties of azepine-3-thione?
azepine-3-thione has a molecular weight of 123.18 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepine-3-thione is sourced from PubChem (CID 137124154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).