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

C14H18N2S — CID 84632572

IUPAC7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCC1Nc2ccc(C(C)(C)C)cc2SC1C#N
InChIInChI=1S/C14H18N2S/c1-9-13(8-15)17-12-7-10(14(2,3)4)5-6-11(12)16-9/h5-7,9,13,16H,1-4H3
InChIKeyCBJHCAQFUUHGIK-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.78
Rot. Bonds

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

7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (PubChem CID 84632572) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
PubChem CID84632572
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESCC1Nc2ccc(C(C)(C)C)cc2SC1C#N
InChIInChI=1S/C14H18N2S/c1-9-13(8-15)17-12-7-10(14(2,3)4)5-6-11(12)16-9/h5-7,9,13,16H,1-4H3
InChIKeyCBJHCAQFUUHGIK-UHFFFAOYSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-bis(1,1,3,3-tetramethylbutyl)-10H-phenothiazine
CID 82713
3,7-Di-tert-butyl-10H-phenothiazine
CID 22081245
3-tert-Butyl-10H-phenothiazine
CID 22081246
7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22735252
2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22735321
(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 22954227
(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 69886675
3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 123842421

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (CID 84632572) is 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is CC1Nc2ccc(C(C)(C)C)cc2SC1C#N.
What is the InChIKey of 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The InChIKey is CBJHCAQFUUHGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-9-13(8-15)17-12-7-10(14(2,3)4)5-6-11(12)16-9/h5-7,9,13,16H,1-4H3.
What are the key properties of 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84632572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).