3-(2-methylsulfanylanilino)-2-phenylpropanenitrile

C16H16N2S — CID 107644775

IUPAC3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
SMILESCSc1ccccc1NCC(C#N)c1ccccc1
InChIInChI=1S/C16H16N2S/c1-19-16-10-6-5-9-15(16)18-12-14(11-17)13-7-3-2-4-8-13/h2-10,14,18H,12H2,1H3
InChIKeyOPOJEGSNGLVGCM-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.13
Rot. Bonds5

About 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile

3-(2-methylsulfanylanilino)-2-phenylpropanenitrile (PubChem CID 107644775) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
PubChem CID107644775
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
SMILESCSc1ccccc1NCC(C#N)c1ccccc1
InChIInChI=1S/C16H16N2S/c1-19-16-10-6-5-9-15(16)18-12-14(11-17)13-7-3-2-4-8-13/h2-10,14,18H,12H2,1H3
InChIKeyOPOJEGSNGLVGCM-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537008
N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline
CID 107875943
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537416
3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
CID 81270267
3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile
CID 102805420
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
CID 64537621
3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
CID 65467468
3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile
CID 64533171
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile?
The IUPAC name of 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile (CID 107644775) is 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile is CSc1ccccc1NCC(C#N)c1ccccc1.
What is the InChIKey of 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile?
The InChIKey is OPOJEGSNGLVGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-19-16-10-6-5-9-15(16)18-12-14(11-17)13-7-3-2-4-8-13/h2-10,14,18H,12H2,1H3.
What are the key properties of 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile?
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile has a molecular weight of 268.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylanilino)-2-phenylpropanenitrile is sourced from PubChem (CID 107644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).