3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile

C13H16N2S — CID 84627267

IUPAC3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
SMILESCc1ccc2c(c1C)NC(CCC#N)CS2
InChIInChI=1S/C13H16N2S/c1-9-5-6-12-13(10(9)2)15-11(8-16-12)4-3-7-14/h5-6,11,15H,3-4,8H2,1-2H3
InChIKeyKSGAPJYDUZICIK-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.49
Rot. Bonds2

About 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile

3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile (PubChem CID 84627267) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
PubChem CID84627267
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
SMILESCc1ccc2c(c1C)NC(CCC#N)CS2
InChIInChI=1S/C13H16N2S/c1-9-5-6-12-13(10(9)2)15-11(8-16-12)4-3-7-14/h5-6,11,15H,3-4,8H2,1-2H3
InChIKeyKSGAPJYDUZICIK-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile 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 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The IUPAC name of 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile (CID 84627267) is 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The canonical SMILES for 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile is Cc1ccc2c(c1C)NC(CCC#N)CS2.
What is the InChIKey of 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The InChIKey is KSGAPJYDUZICIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-5-6-12-13(10(9)2)15-11(8-16-12)4-3-7-14/h5-6,11,15H,3-4,8H2,1-2H3.
What are the key properties of 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile has a molecular weight of 232.35 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile is sourced from PubChem (CID 84627267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).