5-amino-2-(2-methylsulfanylethylamino)benzonitrile

C10H13N3S — CID 63983327

IUPAC5-amino-2-(2-methylsulfanylethylamino)benzonitrile
SMILESCSCCNc1ccc(N)cc1C#N
InChIInChI=1S/C10H13N3S/c1-14-5-4-13-10-3-2-9(12)6-8(10)7-11/h2-3,6,13H,4-5,12H2,1H3
InChIKeyJRHCTXHTIJOQCC-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.92
Rot. Bonds4

About 5-amino-2-(2-methylsulfanylethylamino)benzonitrile

5-amino-2-(2-methylsulfanylethylamino)benzonitrile (PubChem CID 63983327) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 5-amino-2-(2-methylsulfanylethylamino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-methylsulfanylethylamino)benzonitrile
PubChem CID63983327
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name5-amino-2-(2-methylsulfanylethylamino)benzonitrile
SMILESCSCCNc1ccc(N)cc1C#N
InChIInChI=1S/C10H13N3S/c1-14-5-4-13-10-3-2-9(12)6-8(10)7-11/h2-3,6,13H,4-5,12H2,1H3
InChIKeyJRHCTXHTIJOQCC-UHFFFAOYSA-N
XLogP1.92
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.92
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

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CID 15827829
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
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CID 61295014
5-amino-2-(4-hydroxypentylamino)benzonitrile
CID 106119805
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
5-amino-2-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903567
5-amino-2-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 61297301
5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 114139204
5-amino-2-(2-methylsulfanylethylamino)benzoic acid
CID 63961847
5-amino-2-(2-phenoxyethylamino)benzonitrile
CID 55013137
3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
CID 63965457
5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methylsulfanylethylamino)benzonitrile?
The IUPAC name of 5-amino-2-(2-methylsulfanylethylamino)benzonitrile (CID 63983327) is 5-amino-2-(2-methylsulfanylethylamino)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-methylsulfanylethylamino)benzonitrile?
The canonical SMILES for 5-amino-2-(2-methylsulfanylethylamino)benzonitrile is CSCCNc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(2-methylsulfanylethylamino)benzonitrile?
The InChIKey is JRHCTXHTIJOQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-14-5-4-13-10-3-2-9(12)6-8(10)7-11/h2-3,6,13H,4-5,12H2,1H3.
What are the key properties of 5-amino-2-(2-methylsulfanylethylamino)benzonitrile?
5-amino-2-(2-methylsulfanylethylamino)benzonitrile has a molecular weight of 207.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-methylsulfanylethylamino)benzonitrile is sourced from PubChem (CID 63983327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).