4-(1-methylsulfanylbutan-2-ylamino)benzonitrile

C12H16N2S — CID 115899436

IUPAC4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
SMILESCCC(CSC)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2S/c1-3-11(9-15-2)14-12-6-4-10(8-13)5-7-12/h4-7,11,14H,3,9H2,1-2H3
InChIKeyFLIIAFGNSAJPRI-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.11
Rot. Bonds5

About 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile

4-(1-methylsulfanylbutan-2-ylamino)benzonitrile (PubChem CID 115899436) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
PubChem CID115899436
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
SMILESCCC(CSC)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2S/c1-3-11(9-15-2)14-12-6-4-10(8-13)5-7-12/h4-7,11,14H,3,9H2,1-2H3
InChIKeyFLIIAFGNSAJPRI-UHFFFAOYSA-N
XLogP3.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899401
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
4-(1,3-diaminopropan-2-ylamino)benzonitrile
CID 130964172
4-(1-cyanopentylamino)benzonitrile
CID 68657806
2-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carbonitrile
CID 115899405
4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile
CID 43763746
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
3-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 113352271
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103990107
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
The IUPAC name of 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile (CID 115899436) is 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile is CCC(CSC)Nc1ccc(C#N)cc1.
What is the InChIKey of 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
The InChIKey is FLIIAFGNSAJPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-11(9-15-2)14-12-6-4-10(8-13)5-7-12/h4-7,11,14H,3,9H2,1-2H3.
What are the key properties of 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile?
4-(1-methylsulfanylbutan-2-ylamino)benzonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfanylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 115899436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).