4-ethenyl-6,6-dimethylazepine-3-thiol

C10H13NS — CID 143260221

IUPAC4-ethenyl-6,6-dimethylazepine-3-thiol
SMILESC=CC1=CC(C)(C)C=NC=C1S
InChIInChI=1S/C10H13NS/c1-4-8-5-10(2,3)7-11-6-9(8)12/h4-7,12H,1H2,2-3H3
InChIKeyCHDOIDKRXSEFJY-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.98
Rot. Bonds1

About 4-ethenyl-6,6-dimethylazepine-3-thiol

4-ethenyl-6,6-dimethylazepine-3-thiol (PubChem CID 143260221) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-ethenyl-6,6-dimethylazepine-3-thiol.

Molecular Properties

Compound Name4-ethenyl-6,6-dimethylazepine-3-thiol
PubChem CID143260221
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-ethenyl-6,6-dimethylazepine-3-thiol
SMILESC=CC1=CC(C)(C)C=NC=C1S
InChIInChI=1S/C10H13NS/c1-4-8-5-10(2,3)7-11-6-9(8)12/h4-7,12H,1H2,2-3H3
InChIKeyCHDOIDKRXSEFJY-UHFFFAOYSA-N
XLogP2.98
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethenyl-6,6-dimethylazepine-3-thiol 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

6-Methyl-6-(trifluoromethyl)azepine-2-thiol
CID 163779299
3-Fluoro-3,6-dimethylazepine
CID 178157715
3,6-dimethyl-3H-azepine
CID 10103165
3,3,5-Trimethylazepine
CID 68264481
3,3-Dimethylazepine
CID 69925035
3,3,6-Trimethylazepine
CID 91106496
6-ethyl-3H-azepine
CID 91495645
4,7,7-Trimethylazocine-4-thiol
CID 123913493
6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol
CID 129312261
3,3-Dimethyl-7-methylsulfanylazepine
CID 134365115
2,6,6-Trimethylazepine-3-thiol
CID 135276226
3-methyl-3-[(E)-prop-1-enyl]azepine
CID 139493659

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6,6-dimethylazepine-3-thiol?
The IUPAC name of 4-ethenyl-6,6-dimethylazepine-3-thiol (CID 143260221) is 4-ethenyl-6,6-dimethylazepine-3-thiol.
What is the SMILES notation for 4-ethenyl-6,6-dimethylazepine-3-thiol?
The canonical SMILES for 4-ethenyl-6,6-dimethylazepine-3-thiol is C=CC1=CC(C)(C)C=NC=C1S.
What is the InChIKey of 4-ethenyl-6,6-dimethylazepine-3-thiol?
The InChIKey is CHDOIDKRXSEFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-4-8-5-10(2,3)7-11-6-9(8)12/h4-7,12H,1H2,2-3H3.
What are the key properties of 4-ethenyl-6,6-dimethylazepine-3-thiol?
4-ethenyl-6,6-dimethylazepine-3-thiol has a molecular weight of 179.29 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6,6-dimethylazepine-3-thiol is sourced from PubChem (CID 143260221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).