5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile

C12H15ClN2S — CID 63967017

IUPAC5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
SMILESCSCC(C)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2S/c1-9(8-16-2)7-15-12-4-3-11(13)5-10(12)6-14/h3-5,9,15H,7-8H2,1-2H3
InChIKeyJQMHRHNCHLEDDF-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.62
Rot. Bonds5

About 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile

5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile (PubChem CID 63967017) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
PubChem CID63967017
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
SMILESCSCC(C)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2S/c1-9(8-16-2)7-15-12-4-3-11(13)5-10(12)6-14/h3-5,9,15H,7-8H2,1-2H3
InChIKeyJQMHRHNCHLEDDF-UHFFFAOYSA-N
XLogP3.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 115302990
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid
CID 63959825
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-chloro-2-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 63296830
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
CID 114417378
3-(4-chloro-2-cyanoanilino)-2-phenylpropanoic acid
CID 62878312
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
CID 115306119

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile (CID 63967017) is 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile is CSCC(C)CNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The InChIKey is JQMHRHNCHLEDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-9(8-16-2)7-15-12-4-3-11(13)5-10(12)6-14/h3-5,9,15H,7-8H2,1-2H3.
What are the key properties of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile has a molecular weight of 254.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile is sourced from PubChem (CID 63967017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).