2-(3-methylsulfanylanilino)-2-phenylacetonitrile

C15H14N2S — CID 2732691

IUPAC2-(3-methylsulfanylanilino)-2-phenylacetonitrile
SMILESCSc1cccc(NC(C#N)c2ccccc2)c1
InChIInChI=1S/C15H14N2S/c1-18-14-9-5-8-13(10-14)17-15(11-16)12-6-3-2-4-7-12/h2-10,15,17H,1H3
InChIKeyKZGNGSHTIWCMMD-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.09
Rot. Bonds4

About 2-(3-methylsulfanylanilino)-2-phenylacetonitrile

2-(3-methylsulfanylanilino)-2-phenylacetonitrile (PubChem CID 2732691) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(3-methylsulfanylanilino)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3-methylsulfanylanilino)-2-phenylacetonitrile
PubChem CID2732691
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name2-(3-methylsulfanylanilino)-2-phenylacetonitrile
SMILESCSc1cccc(NC(C#N)c2ccccc2)c1
InChIInChI=1S/C15H14N2S/c1-18-14-9-5-8-13(10-14)17-15(11-16)12-6-3-2-4-7-12/h2-10,15,17H,1H3
InChIKeyKZGNGSHTIWCMMD-UHFFFAOYSA-N
XLogP4.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
CID 62780712
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile
CID 79055050
2-anilino-2-(4-propan-2-ylphenyl)acetonitrile
CID 54886538
2-anilino-2-(3-hydroxyphenyl)acetonitrile
CID 2771792
2-anilino-2-[3-(difluoromethyl)phenyl]acetonitrile
CID 115526966
3-(3-methylsulfanylanilino)pentanenitrile
CID 43175083
(2S)-2-(3,5-dichloroanilino)-2-phenylacetonitrile
CID 6925339
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
(2R)-2-anilino-2-(4-hydroxyphenyl)acetonitrile
CID 93003138
2-anilino-2-(3,4-difluorophenyl)acetonitrile
CID 54886668
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylanilino)-2-phenylacetonitrile?
The IUPAC name of 2-(3-methylsulfanylanilino)-2-phenylacetonitrile (CID 2732691) is 2-(3-methylsulfanylanilino)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3-methylsulfanylanilino)-2-phenylacetonitrile?
The canonical SMILES for 2-(3-methylsulfanylanilino)-2-phenylacetonitrile is CSc1cccc(NC(C#N)c2ccccc2)c1.
What is the InChIKey of 2-(3-methylsulfanylanilino)-2-phenylacetonitrile?
The InChIKey is KZGNGSHTIWCMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-18-14-9-5-8-13(10-14)17-15(11-16)12-6-3-2-4-7-12/h2-10,15,17H,1H3.
What are the key properties of 2-(3-methylsulfanylanilino)-2-phenylacetonitrile?
2-(3-methylsulfanylanilino)-2-phenylacetonitrile has a molecular weight of 254.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylanilino)-2-phenylacetonitrile is sourced from PubChem (CID 2732691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).