3-(3-methylsulfanylanilino)-3-phenylpropanenitrile

C16H16N2S — CID 62780712

IUPAC3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
SMILESCSc1cccc(NC(CC#N)c2ccccc2)c1
InChIInChI=1S/C16H16N2S/c1-19-15-9-5-8-14(12-15)18-16(10-11-17)13-6-3-2-4-7-13/h2-9,12,16,18H,10H2,1H3
InChIKeyCADPVCOISGZSFN-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.48
Rot. Bonds5

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

3-(3-methylsulfanylanilino)-3-phenylpropanenitrile (PubChem CID 62780712) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
PubChem CID62780712
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
SMILESCSc1cccc(NC(CC#N)c2ccccc2)c1
InChIInChI=1S/C16H16N2S/c1-19-15-9-5-8-14(12-15)18-16(10-11-17)13-6-3-2-4-7-13/h2-9,12,16,18H,10H2,1H3
InChIKeyCADPVCOISGZSFN-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylsulfanylanilino)-3-phenylpropanenitrile
CID 55117719
2-(3-methylsulfanylanilino)-2-phenylacetonitrile
CID 2732691
3-(3-methylsulfanylanilino)pentanenitrile
CID 43175083
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
CID 62780205
3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
CID 82867525
3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile
CID 533656
1-(2-hydroxy-1-phenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 72688100
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile (CID 62780712) is 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile is CSc1cccc(NC(CC#N)c2ccccc2)c1.
What is the InChIKey of 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile?
The InChIKey is CADPVCOISGZSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-19-15-9-5-8-14(12-15)18-16(10-11-17)13-6-3-2-4-7-13/h2-9,12,16,18H,10H2,1H3.
What are the key properties of 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile?
3-(3-methylsulfanylanilino)-3-phenylpropanenitrile has a molecular weight of 268.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 62780712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).