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

C12H14N2S — CID 84623106

IUPAC7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
SMILESCC(C)c1ccc2c(c1)SCC(C#N)N2
InChIInChI=1S/C12H14N2S/c1-8(2)9-3-4-11-12(5-9)15-7-10(6-13)14-11/h3-5,8,10,14H,7H2,1-2H3
InChIKeySNNLRGMBROGILH-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.22
Rot. Bonds1

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

7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile (PubChem CID 84623106) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
PubChem CID84623106
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile
SMILESCC(C)c1ccc2c(c1)SCC(C#N)N2
InChIInChI=1S/C12H14N2S/c1-8(2)9-3-4-11-12(5-9)15-7-10(6-13)14-11/h3-5,8,10,14H,7H2,1-2H3
InChIKeySNNLRGMBROGILH-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10H-Phenothiazine-3-carbonitrile
CID 97617
10H-Phenothiazine, 3,7-diisooctyl-
CID 168806
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-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 24905663
8-Methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 75469820
(3R)-3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 135040560
1-propan-2-yl-10H-phenothiazine
CID 5257547
7-Ethyl-10h-phenothiazine
CID 19042678
2-[(10-Ethyl-10h-phenothiazin-3-yl)-methylene] malononitrile
CID 129831821
2-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 18984416

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
The IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile (CID 84623106) is 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile.
What is the SMILES notation for 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
The canonical SMILES for 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile is CC(C)c1ccc2c(c1)SCC(C#N)N2.
What is the InChIKey of 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
The InChIKey is SNNLRGMBROGILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8(2)9-3-4-11-12(5-9)15-7-10(6-13)14-11/h3-5,8,10,14H,7H2,1-2H3.
What are the key properties of 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile?
7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile has a molecular weight of 218.32 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine-3-carbonitrile is sourced from PubChem (CID 84623106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).