5,7-dimethyl-2,3-dihydro-1,4-thiazepine

C7H11NS — CID 20761822

IUPAC5,7-dimethyl-2,3-dihydro-1,4-thiazepine
SMILESCC1=CC(C)=NCCS1
InChIInChI=1S/C7H11NS/c1-6-5-7(2)9-4-3-8-6/h5H,3-4H2,1-2H3
InChIKeyAYFXQUADICHETK-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.10
Rot. Bonds

About 5,7-dimethyl-2,3-dihydro-1,4-thiazepine

5,7-dimethyl-2,3-dihydro-1,4-thiazepine (PubChem CID 20761822) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 5,7-dimethyl-2,3-dihydro-1,4-thiazepine.

Molecular Properties

Compound Name5,7-dimethyl-2,3-dihydro-1,4-thiazepine
PubChem CID20761822
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name5,7-dimethyl-2,3-dihydro-1,4-thiazepine
SMILESCC1=CC(C)=NCCS1
InChIInChI=1S/C7H11NS/c1-6-5-7(2)9-4-3-8-6/h5H,3-4H2,1-2H3
InChIKeyAYFXQUADICHETK-UHFFFAOYSA-N
XLogP2.10
TPSA12.36 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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,7-dimethyl-2,3-dihydro-1,4-thiazepine 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

CID 161203690
CID 161203690
6-Methyl-2-methylsulfanyl-2,3-dihydropyridine
CID 163749334
(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine
CID 165372336
(E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine
CID 166905296
7-methyl-4-methylsulfanyl-4H-azepine
CID 167149974
2,3-Dihydrocyclohepta[b][1,4]thiazine
CID 14174473
2,7-Dimethyl-4,5-dihydro-1,3-thiazepine
CID 144237507

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2,3-dihydro-1,4-thiazepine?
The IUPAC name of 5,7-dimethyl-2,3-dihydro-1,4-thiazepine (CID 20761822) is 5,7-dimethyl-2,3-dihydro-1,4-thiazepine.
What is the SMILES notation for 5,7-dimethyl-2,3-dihydro-1,4-thiazepine?
The canonical SMILES for 5,7-dimethyl-2,3-dihydro-1,4-thiazepine is CC1=CC(C)=NCCS1.
What is the InChIKey of 5,7-dimethyl-2,3-dihydro-1,4-thiazepine?
The InChIKey is AYFXQUADICHETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-6-5-7(2)9-4-3-8-6/h5H,3-4H2,1-2H3.
What are the key properties of 5,7-dimethyl-2,3-dihydro-1,4-thiazepine?
5,7-dimethyl-2,3-dihydro-1,4-thiazepine has a molecular weight of 141.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2,3-dihydro-1,4-thiazepine is sourced from PubChem (CID 20761822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).