2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene

C6H7NS — CID 137466756

IUPAC2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene
SMILESCC1=C=CSC(C)=N1
InChIInChI=1S/C6H7NS/c1-5-3-4-8-6(2)7-5/h4H,1-2H3
InChIKeyABFXBHPUYASYPI-UHFFFAOYSA-N
MW125.20 g/mol
LogP2.17
Rot. Bonds

About 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene

2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene (PubChem CID 137466756) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene.

Molecular Properties

Compound Name2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene
PubChem CID137466756
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene
SMILESCC1=C=CSC(C)=N1
InChIInChI=1S/C6H7NS/c1-5-3-4-8-6(2)7-5/h4H,1-2H3
InChIKeyABFXBHPUYASYPI-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene 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-1-thia-3-azacyclohexa-2,4,5-triene?
The IUPAC name of 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene (CID 137466756) is 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene.
What is the SMILES notation for 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene?
The canonical SMILES for 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene is CC1=C=CSC(C)=N1.
What is the InChIKey of 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene?
The InChIKey is ABFXBHPUYASYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c1-5-3-4-8-6(2)7-5/h4H,1-2H3.
What are the key properties of 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene?
2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene has a molecular weight of 125.20 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-thia-3-azacyclohexa-2,4,5-triene is sourced from PubChem (CID 137466756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).