1H-azepine-4-thiol

C6H7NS — CID 141463941

IUPAC1H-azepine-4-thiol
SMILESSC1=CC=CNC=C1
InChIInChI=1S/C6H7NS/c8-6-2-1-4-7-5-3-6/h1-5,7-8H
InChIKeyVALIZFUDNWOBPG-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.43
Rot. Bonds

About 1H-azepine-4-thiol

1H-azepine-4-thiol (PubChem CID 141463941) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 1H-azepine-4-thiol.

Molecular Properties

Compound Name1H-azepine-4-thiol
PubChem CID141463941
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name1H-azepine-4-thiol
SMILESSC1=CC=CNC=C1
InChIInChI=1S/C6H7NS/c8-6-2-1-4-7-5-3-6/h1-5,7-8H
InChIKeyVALIZFUDNWOBPG-UHFFFAOYSA-N
XLogP1.43
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1H-azepin-4-amine;dihydrochloride
CID 69150268
4-methoxy-1H-azepine
CID 130177892
1-(1H-azepin-4-yl)ethanone
CID 142694737
2-(1H-azepin-4-yl)-1H-azepine
CID 174922932
(2Z,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18Z)-1-azacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene
CID 141218571
1,7-dihydro-1,7-naphthyridine
CID 173071795
bis(1H-azepine);sulfane;hydrate
CID 174565204
azane;1H-azepine;phosphane
CID 175205335
1H-azepine;molecular oxygen;sulfane
CID 175057608
1H-azepine;iodosilver
CID 174831304
1-[4-[N-(1H-azepin-4-yl)anilino]phenyl]ethanone
CID 138633253
2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
CID 175794563

Frequently Asked Questions

What is the IUPAC name of 1H-azepine-4-thiol?
The IUPAC name of 1H-azepine-4-thiol (CID 141463941) is 1H-azepine-4-thiol.
What is the SMILES notation for 1H-azepine-4-thiol?
The canonical SMILES for 1H-azepine-4-thiol is SC1=CC=CNC=C1.
What is the InChIKey of 1H-azepine-4-thiol?
The InChIKey is VALIZFUDNWOBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c8-6-2-1-4-7-5-3-6/h1-5,7-8H.
What are the key properties of 1H-azepine-4-thiol?
1H-azepine-4-thiol has a molecular weight of 125.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine-4-thiol is sourced from PubChem (CID 141463941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).