3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile

C13H16N2S — CID 84627247

IUPAC3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCC(C)c1ccc2c(c1)SC(C#N)C(C)N2
InChIInChI=1S/C13H16N2S/c1-8(2)10-4-5-11-12(6-10)16-13(7-14)9(3)15-11/h4-6,8-9,13,15H,1-3H3
InChIKeyVQVWZSAACWPRJF-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.61
Rot. Bonds1

About 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile

3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (PubChem CID 84627247) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
PubChem CID84627247
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCC(C)c1ccc2c(c1)SC(C#N)C(C)N2
InChIInChI=1S/C13H16N2S/c1-8(2)10-4-5-11-12(6-10)16-13(7-14)9(3)15-11/h4-6,8-9,13,15H,1-3H3
InChIKeyVQVWZSAACWPRJF-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (CID 84627247) is 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is CC(C)c1ccc2c(c1)SC(C#N)C(C)N2.
What is the InChIKey of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The InChIKey is VQVWZSAACWPRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-8(2)10-4-5-11-12(6-10)16-13(7-14)9(3)15-11/h4-6,8-9,13,15H,1-3H3.
What are the key properties of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84627247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).