4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile

C13H16N2S — CID 84627258

IUPAC4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
SMILESCC(C)c1cccc2c1N(C)C(C#N)CS2
InChIInChI=1S/C13H16N2S/c1-9(2)11-5-4-6-12-13(11)15(3)10(7-14)8-16-12/h4-6,9-10H,8H2,1-3H3
InChIKeyWZBVOXFYMZLMGF-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.24
Rot. Bonds1

About 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile

4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile (PubChem CID 84627258) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
PubChem CID84627258
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
SMILESCC(C)c1cccc2c1N(C)C(C#N)CS2
InChIInChI=1S/C13H16N2S/c1-9(2)11-5-4-6-12-13(11)15(3)10(7-14)8-16-12/h4-6,9-10H,8H2,1-3H3
InChIKeyWZBVOXFYMZLMGF-UHFFFAOYSA-N
XLogP3.24
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
The IUPAC name of 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile (CID 84627258) is 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile.
What is the SMILES notation for 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
The canonical SMILES for 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile is CC(C)c1cccc2c1N(C)C(C#N)CS2.
What is the InChIKey of 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
The InChIKey is WZBVOXFYMZLMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9(2)11-5-4-6-12-13(11)15(3)10(7-14)8-16-12/h4-6,9-10H,8H2,1-3H3.
What are the key properties of 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile is sourced from PubChem (CID 84627258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).