3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile

C12H16N2S — CID 107107231

IUPAC3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile
SMILESCSC(C)CNc1c(C)cccc1C#N
InChIInChI=1S/C12H16N2S/c1-9-5-4-6-11(7-13)12(9)14-8-10(2)15-3/h4-6,10,14H,8H2,1-3H3
InChIKeyKYORKUNIUUBQLE-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.03
Rot. Bonds4

About 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile

3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile (PubChem CID 107107231) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile
PubChem CID107107231
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile
SMILESCSC(C)CNc1c(C)cccc1C#N
InChIInChI=1S/C12H16N2S/c1-9-5-4-6-11(7-13)12(9)14-8-10(2)15-3/h4-6,10,14H,8H2,1-3H3
InChIKeyKYORKUNIUUBQLE-UHFFFAOYSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
CID 107107074
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 114127699
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
CID 107107299
2-cyano-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113320190
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
CID 107107180
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
CID 107111500

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile (CID 107107231) is 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile is CSC(C)CNc1c(C)cccc1C#N.
What is the InChIKey of 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile?
The InChIKey is KYORKUNIUUBQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9-5-4-6-11(7-13)12(9)14-8-10(2)15-3/h4-6,10,14H,8H2,1-3H3.
What are the key properties of 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile?
3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile is sourced from PubChem (CID 107107231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).