4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile

C11H15N3S — CID 104712233

IUPAC4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCSCCN(C)c1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3S/c1-14(5-6-15-2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,13H2,1-2H3
InChIKeyVHHJPBUCTBSSRD-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.94
Rot. Bonds4

About 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile

4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile (PubChem CID 104712233) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
PubChem CID104712233
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCSCCN(C)c1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3S/c1-14(5-6-15-2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,13H2,1-2H3
InChIKeyVHHJPBUCTBSSRD-UHFFFAOYSA-N
XLogP1.94
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.94
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

4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
4-amino-3-[2-cyclopentylethyl(methyl)amino]benzonitrile
CID 115127341
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzamide
CID 112656815
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
2-N-methyl-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 112656826
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile
CID 115127345
4-amino-3-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzonitrile
CID 104712146

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile (CID 104712233) is 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile is CSCCN(C)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The InChIKey is VHHJPBUCTBSSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-14(5-6-15-2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile has a molecular weight of 221.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile is sourced from PubChem (CID 104712233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).