2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

C14H18N2S — CID 84632583

IUPAC2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)c1cccc2c1N(C)C(CC#N)CS2
InChIInChI=1S/C14H18N2S/c1-10(2)12-5-4-6-13-14(12)16(3)11(7-8-15)9-17-13/h4-6,10-11H,7,9H2,1-3H3
InChIKeyRPMVMFOSURMNKL-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.63
Rot. Bonds2

About 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84632583) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84632583
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)c1cccc2c1N(C)C(CC#N)CS2
InChIInChI=1S/C14H18N2S/c1-10(2)12-5-4-6-13-14(12)16(3)11(7-8-15)9-17-13/h4-6,10-11H,7,9H2,1-3H3
InChIKeyRPMVMFOSURMNKL-UHFFFAOYSA-N
XLogP3.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl)methanamine
CID 13015681
dimethylaminopropyl-N-chlorophenothiazine
CID 54186368
10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine-3-carbonitrile
CID 113917
1-Methyl-1,2,3,4-tetrahydroquinolin-6-yl thiocyanate
CID 1079755
10-Hexylphenothiazine-3-carbonitrile
CID 101850394
Phenothiazinyl-propionitril
CID 129668460
2-((10-Octyl-10h-phenothiazin-3-yl)methylene)malononitrile
CID 129858319
2,3-Dihydro[1,4]thiazino[2,3,4-ij]quinoline
CID 129875385
4-Methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
CID 84636963
2-(2,3-Dihydro-1,4-benzothiazin-4-ylmethyl)benzonitrile
CID 8450275
2-(10-Methyl-5a,9a-dihydrophenothiazin-2-yl)propanenitrile
CID 10468259
2-(1-ethylphenothiazin-10-yl)-N,N-dimethylethanamine
CID 20040992

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (CID 84632583) is 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is CC(C)c1cccc2c1N(C)C(CC#N)CS2.
What is the InChIKey of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is RPMVMFOSURMNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10(2)12-5-4-6-13-14(12)16(3)11(7-8-15)9-17-13/h4-6,10-11H,7,9H2,1-3H3.
What are the key properties of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84632583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).