2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile

C15H15N3S — CID 84817147

IUPAC2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
SMILESCSc1ccc(C(C#N)NCc2ccncc2)cc1
InChIInChI=1S/C15H15N3S/c1-19-14-4-2-13(3-5-14)15(10-16)18-11-12-6-8-17-9-7-12/h2-9,15,18H,11H2,1H3
InChIKeyONACJBSDYCSWAV-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.16
Rot. Bonds5

About 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile

2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile (PubChem CID 84817147) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
PubChem CID84817147
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
SMILESCSc1ccc(C(C#N)NCc2ccncc2)cc1
InChIInChI=1S/C15H15N3S/c1-19-14-4-2-13(3-5-14)15(10-16)18-11-12-6-8-17-9-7-12/h2-9,15,18H,11H2,1H3
InChIKeyONACJBSDYCSWAV-UHFFFAOYSA-N
XLogP3.16
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354299
1-(4-methylsulfanylphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 54943643
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
2-[(4-chlorophenyl)methylamino]-2-(4-fluorophenyl)acetonitrile
CID 82019785
2-(4-tert-butylphenyl)-2-(pyridin-3-ylmethylamino)acetonitrile
CID 82019992
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
(1S)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 28669780
3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
CID 62646048
2-[(4-chlorophenyl)methylamino]-2-(4-hydroxyphenyl)acetonitrile
CID 84817645
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile (CID 84817147) is 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile is CSc1ccc(C(C#N)NCc2ccncc2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
The InChIKey is ONACJBSDYCSWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-19-14-4-2-13(3-5-14)15(10-16)18-11-12-6-8-17-9-7-12/h2-9,15,18H,11H2,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile?
2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile is sourced from PubChem (CID 84817147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).