3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile

C13H18N2S — CID 62646048

IUPAC3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(SC)cc1
InChIInChI=1S/C13H18N2S/c1-3-12(8-9-14)15-10-11-4-6-13(16-2)7-5-11/h4-7,12,15H,3,8,10H2,1-2H3
InChIKeyFGHASESBZIYZFF-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.19
Rot. Bonds6

About 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile

3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile (PubChem CID 62646048) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
PubChem CID62646048
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(SC)cc1
InChIInChI=1S/C13H18N2S/c1-3-12(8-9-14)15-10-11-4-6-13(16-2)7-5-11/h4-7,12,15H,3,8,10H2,1-2H3
InChIKeyFGHASESBZIYZFF-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 2979936
3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
CID 113328347
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828
3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile
CID 62648370
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
3-[(4-morpholin-4-ylphenyl)methylamino]pentanenitrile
CID 62645694
3-[(1-ethylpyrrol-3-yl)methylamino]pentanenitrile
CID 66416364
3-(3-methylsulfanylanilino)pentanenitrile
CID 43175083
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 3126332
(2R)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781284
(2S)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781285

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile (CID 62646048) is 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(SC)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile?
The InChIKey is FGHASESBZIYZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-3-12(8-9-14)15-10-11-4-6-13(16-2)7-5-11/h4-7,12,15H,3,8,10H2,1-2H3.
What are the key properties of 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile?
3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile has a molecular weight of 234.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62646048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).