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

C12H14N2S — CID 84623103

IUPAC7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCCc1ccc2c(c1)SC(C#N)C(C)N2
InChIInChI=1S/C12H14N2S/c1-3-9-4-5-10-11(6-9)15-12(7-13)8(2)14-10/h4-6,8,12,14H,3H2,1-2H3
InChIKeyATGQDKKZAMLFLG-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.05
Rot. Bonds1

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

7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (PubChem CID 84623103) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
PubChem CID84623103
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCCc1ccc2c(c1)SC(C#N)C(C)N2
InChIInChI=1S/C12H14N2S/c1-3-9-4-5-10-11(6-9)15-12(7-13)8(2)14-10/h4-6,8,12,14H,3H2,1-2H3
InChIKeyATGQDKKZAMLFLG-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Methyl-1,4-benzothiazin-3(4H)-one
CID 689104
10H-Phenothiazine, 3-methyl-
CID 199279
3-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 10558984
10H-Phenothiazine-3-carbonitrile
CID 97617
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine hydrochloride
CID 16248223
1,1-dioxo-3-phenyl-3,4-dihydro-2H-1$l^{6},4-benzothiazine-2-carbonitrile
CID 15959326
3-phenyl-3,4-dihydro-2H-1,4-benzothiazine
CID 4962428
3,7-Dimethylphenothiazine
CID 614875
2,3-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 71755532
3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 24905663
7-Ethyl-3-fluoro-10h-phenothiazine
CID 129845080
2-Methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 13183653

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (CID 84623103) is 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is CCc1ccc2c(c1)SC(C#N)C(C)N2.
What is the InChIKey of 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The InChIKey is ATGQDKKZAMLFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-3-9-4-5-10-11(6-9)15-12(7-13)8(2)14-10/h4-6,8,12,14H,3H2,1-2H3.
What are the key properties of 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile has a molecular weight of 218.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84623103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).