2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile

C12H17N3S — CID 104717028

IUPAC2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
SMILESCSCC(C)N(C)c1cccc(C#N)c1N
InChIInChI=1S/C12H17N3S/c1-9(8-16-3)15(2)11-6-4-5-10(7-13)12(11)14/h4-6,9H,8,14H2,1-3H3
InChIKeyFKCLFEBHGRFMFR-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.33
Rot. Bonds4

About 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile

2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile (PubChem CID 104717028) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
PubChem CID104717028
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
SMILESCSCC(C)N(C)c1cccc(C#N)c1N
InChIInChI=1S/C12H17N3S/c1-9(8-16-3)15(2)11-6-4-5-10(7-13)12(11)14/h4-6,9H,8,14H2,1-3H3
InChIKeyFKCLFEBHGRFMFR-UHFFFAOYSA-N
XLogP2.33
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
2-amino-N,N-dimethyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzenesulfonamide
CID 107116637
2-[butan-2-yl(methyl)amino]benzonitrile
CID 43273059
4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 112659544
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-amino-3-[ethyl(2-hydroxyethyl)amino]benzonitrile
CID 104716390
2-(2-amino-3-cyano-N-methylanilino)-N-ethylacetamide
CID 104716513
1-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661774
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
CID 104716449
2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile
CID 104716362
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
2-amino-3-(N-ethyl-3-methylanilino)benzonitrile
CID 104716397

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile (CID 104717028) is 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile is CSCC(C)N(C)c1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
The InChIKey is FKCLFEBHGRFMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(8-16-3)15(2)11-6-4-5-10(7-13)12(11)14/h4-6,9H,8,14H2,1-3H3.
What are the key properties of 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile has a molecular weight of 235.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 104717028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).