6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile

C13H13N3OS — CID 24805488

IUPAC6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile
SMILESCC1(C)NC(=O)C(C#N)=C(Nc2ccccc2)S1
InChIInChI=1S/C13H13N3OS/c1-13(2)16-11(17)10(8-14)12(18-13)15-9-6-4-3-5-7-9/h3-7,15H,1-2H3,(H,16,17)
InChIKeyMORDXXMJCSJPQC-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.43
Rot. Bonds2

About 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile

6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile (PubChem CID 24805488) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile.

Molecular Properties

Compound Name6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile
PubChem CID24805488
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile
SMILESCC1(C)NC(=O)C(C#N)=C(Nc2ccccc2)S1
InChIInChI=1S/C13H13N3OS/c1-13(2)16-11(17)10(8-14)12(18-13)15-9-6-4-3-5-7-9/h3-7,15H,1-2H3,(H,16,17)
InChIKeyMORDXXMJCSJPQC-UHFFFAOYSA-N
XLogP2.43
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4,4-dimethyl-2-(3-methylanilino)-6-oxocyclohexene-1-carbonitrile
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5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane
CID 90712455
1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine
CID 130467285
4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
CID 25227408
4-[(E)-2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 45112778
2-(3-fluoroanilino)-4-(4-methoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyrimidine-5-carbonitrile
CID 142008186
5-ethoxy-4,5-dimethyl-2-oxo-1H-pyrrole-3-carbonitrile
CID 12650891
4-anilino-6-methyl-1H-pyrimidin-2-one
CID 13063757
2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile
CID 10474258
4,4,6-trimethyl-N-phenyl-1,3-thiazin-2-amine;hydrochloride
CID 3055522

Frequently Asked Questions

What is the IUPAC name of 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
The IUPAC name of 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile (CID 24805488) is 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile.
What is the SMILES notation for 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
The canonical SMILES for 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile is CC1(C)NC(=O)C(C#N)=C(Nc2ccccc2)S1.
What is the InChIKey of 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
The InChIKey is MORDXXMJCSJPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-13(2)16-11(17)10(8-14)12(18-13)15-9-6-4-3-5-7-9/h3-7,15H,1-2H3,(H,16,17).
What are the key properties of 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile?
6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2,2-dimethyl-4-oxo-3H-1,3-thiazine-5-carbonitrile is sourced from PubChem (CID 24805488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).