2,4-dimethyl-3H-thiazepine

C7H11NS — CID 151512496

IUPAC2,4-dimethyl-3H-thiazepine
SMILESCC1=CC=CSN(C)C1
InChIInChI=1S/C7H11NS/c1-7-4-3-5-9-8(2)6-7/h3-5H,6H2,1-2H3
InChIKeyPSTQMWUSNHORPJ-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.04
Rot. Bonds

About 2,4-dimethyl-3H-thiazepine

2,4-dimethyl-3H-thiazepine (PubChem CID 151512496) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2,4-dimethyl-3H-thiazepine.

Molecular Properties

Compound Name2,4-dimethyl-3H-thiazepine
PubChem CID151512496
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2,4-dimethyl-3H-thiazepine
SMILESCC1=CC=CSN(C)C1
InChIInChI=1S/C7H11NS/c1-7-4-3-5-9-8(2)6-7/h3-5H,6H2,1-2H3
InChIKeyPSTQMWUSNHORPJ-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-3H-thiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3H-thiazepine?
The IUPAC name of 2,4-dimethyl-3H-thiazepine (CID 151512496) is 2,4-dimethyl-3H-thiazepine.
What is the SMILES notation for 2,4-dimethyl-3H-thiazepine?
The canonical SMILES for 2,4-dimethyl-3H-thiazepine is CC1=CC=CSN(C)C1.
What is the InChIKey of 2,4-dimethyl-3H-thiazepine?
The InChIKey is PSTQMWUSNHORPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-7-4-3-5-9-8(2)6-7/h3-5H,6H2,1-2H3.
What are the key properties of 2,4-dimethyl-3H-thiazepine?
2,4-dimethyl-3H-thiazepine has a molecular weight of 141.24 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3H-thiazepine is sourced from PubChem (CID 151512496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).