7-tert-butyl-3-methylazepine-3-thiol

C11H17NS — CID 155748437

IUPAC7-tert-butyl-3-methylazepine-3-thiol
SMILESCC1(S)C=CC=C(C(C)(C)C)N=C1
InChIInChI=1S/C11H17NS/c1-10(2,3)9-6-5-7-11(4,13)8-12-9/h5-8,13H,1-4H3
InChIKeyQOEAFNRAOMZZBS-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.25
Rot. Bonds

About 7-tert-butyl-3-methylazepine-3-thiol

7-tert-butyl-3-methylazepine-3-thiol (PubChem CID 155748437) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 7-tert-butyl-3-methylazepine-3-thiol.

Molecular Properties

Compound Name7-tert-butyl-3-methylazepine-3-thiol
PubChem CID155748437
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name7-tert-butyl-3-methylazepine-3-thiol
SMILESCC1(S)C=CC=C(C(C)(C)C)N=C1
InChIInChI=1S/C11H17NS/c1-10(2,3)9-6-5-7-11(4,13)8-12-9/h5-8,13H,1-4H3
InChIKeyQOEAFNRAOMZZBS-UHFFFAOYSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3-methylazepine-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
3,3,7-Trimethylazepine
CID 90884929
7-Ethyl-3,3-dimethylazepine
CID 91365454
3,7-Diethyl-3-methylazepine
CID 118320731
7-methyl-3H-azepine-4-thiol
CID 126635815
6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4H-azepine-2-thiol
CID 129312261
3,3-Dimethyl-7-(propan-2-yldisulfanyl)azepine
CID 134275155
3,3-Dimethyl-7-methylsulfanylazepine
CID 134365115
2,6,6-Trimethylazepine-3-thiol
CID 135276226
2,2-dimethyl-N-[(3Z)-6-methylhepta-3,5-dien-3-yl]propan-1-imine
CID 137532760
N-[(3Z,5Z)-2,2-dimethylhepta-3,5-dien-3-yl]ethanimine
CID 139528192
3,3-Dimethylazepine;ethane
CID 141792365

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methylazepine-3-thiol?
The IUPAC name of 7-tert-butyl-3-methylazepine-3-thiol (CID 155748437) is 7-tert-butyl-3-methylazepine-3-thiol.
What is the SMILES notation for 7-tert-butyl-3-methylazepine-3-thiol?
The canonical SMILES for 7-tert-butyl-3-methylazepine-3-thiol is CC1(S)C=CC=C(C(C)(C)C)N=C1.
What is the InChIKey of 7-tert-butyl-3-methylazepine-3-thiol?
The InChIKey is QOEAFNRAOMZZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-10(2,3)9-6-5-7-11(4,13)8-12-9/h5-8,13H,1-4H3.
What are the key properties of 7-tert-butyl-3-methylazepine-3-thiol?
7-tert-butyl-3-methylazepine-3-thiol has a molecular weight of 195.33 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methylazepine-3-thiol is sourced from PubChem (CID 155748437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).