2-amino-3-(3-methylsulfanylpropylamino)benzonitrile

C11H15N3S — CID 104716786

IUPAC2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
SMILESCSCCCNc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3S/c1-15-7-3-6-14-10-5-2-4-9(8-12)11(10)13/h2,4-5,14H,3,6-7,13H2,1H3
InChIKeyQNDRABBSGRMBBF-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.31
Rot. Bonds5

About 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile

2-amino-3-(3-methylsulfanylpropylamino)benzonitrile (PubChem CID 104716786) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
PubChem CID104716786
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
SMILESCSCCCNc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3S/c1-15-7-3-6-14-10-5-2-4-9(8-12)11(10)13/h2,4-5,14H,3,6-7,13H2,1H3
InChIKeyQNDRABBSGRMBBF-UHFFFAOYSA-N
XLogP2.31
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
2-amino-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 112674921
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
CID 114133065
3-(2-amino-3-cyanoanilino)-N-methylpropanamide
CID 104716594
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
2-(3-methylsulfanylpropylamino)pyridine-3-carbonitrile
CID 63965471
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile?
The IUPAC name of 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile (CID 104716786) is 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile is CSCCCNc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile?
The InChIKey is QNDRABBSGRMBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-15-7-3-6-14-10-5-2-4-9(8-12)11(10)13/h2,4-5,14H,3,6-7,13H2,1H3.
What are the key properties of 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile?
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile has a molecular weight of 221.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylsulfanylpropylamino)benzonitrile is sourced from PubChem (CID 104716786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).