3-[methyl(methylsulfanyl)amino]benzonitrile

C9H10N2S — CID 146320456

IUPAC3-[methyl(methylsulfanyl)amino]benzonitrile
SMILESCSN(C)c1cccc(C#N)c1
InChIInChI=1S/C9H10N2S/c1-11(12-2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3
InChIKeyGQYWOJIYXDGRRM-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.27
Rot. Bonds2

About 3-[methyl(methylsulfanyl)amino]benzonitrile

3-[methyl(methylsulfanyl)amino]benzonitrile (PubChem CID 146320456) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-[methyl(methylsulfanyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl(methylsulfanyl)amino]benzonitrile
PubChem CID146320456
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-[methyl(methylsulfanyl)amino]benzonitrile
SMILESCSN(C)c1cccc(C#N)c1
InChIInChI=1S/C9H10N2S/c1-11(12-2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3
InChIKeyGQYWOJIYXDGRRM-UHFFFAOYSA-N
XLogP2.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-[bis(trimethylsilyl)amino]benzonitrile
CID 66602819
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile
CID 155052455
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile
CID 139836220
3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
CID 143269003
2-(3-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673765
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
1-cyano-3-[methyl(methylsulfamoyl)amino]benzene
CID 114807862
tris(N-(3-cyanophenyl)-N-hydroxyacetamide);hydrate
CID 71328508
3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
CID 65092958

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylsulfanyl)amino]benzonitrile?
The IUPAC name of 3-[methyl(methylsulfanyl)amino]benzonitrile (CID 146320456) is 3-[methyl(methylsulfanyl)amino]benzonitrile.
What is the SMILES notation for 3-[methyl(methylsulfanyl)amino]benzonitrile?
The canonical SMILES for 3-[methyl(methylsulfanyl)amino]benzonitrile is CSN(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl(methylsulfanyl)amino]benzonitrile?
The InChIKey is GQYWOJIYXDGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-11(12-2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3.
What are the key properties of 3-[methyl(methylsulfanyl)amino]benzonitrile?
3-[methyl(methylsulfanyl)amino]benzonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylsulfanyl)amino]benzonitrile is sourced from PubChem (CID 146320456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).