2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile

C15H15N3S — CID 102623761

IUPAC2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
SMILESCSc1cccc(Nc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C15H15N3S/c1-19-14-4-2-3-12(10-14)18-13-5-6-15(17)11(9-13)7-8-16/h2-6,9-10,18H,7,17H2,1H3
InChIKeyRGSRLRRSVFBPJS-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.80
Rot. Bonds4

About 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile

2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile (PubChem CID 102623761) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
PubChem CID102623761
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
SMILESCSc1cccc(Nc2ccc(N)c(CC#N)c2)c1
InChIInChI=1S/C15H15N3S/c1-19-14-4-2-3-12(10-14)18-13-5-6-15(17)11(9-13)7-8-16/h2-6,9-10,18H,7,17H2,1H3
InChIKeyRGSRLRRSVFBPJS-UHFFFAOYSA-N
XLogP3.80
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile (CID 102623761) is 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile is CSc1cccc(Nc2ccc(N)c(CC#N)c2)c1.
What is the InChIKey of 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile?
The InChIKey is RGSRLRRSVFBPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-19-14-4-2-3-12(10-14)18-13-5-6-15(17)11(9-13)7-8-16/h2-6,9-10,18H,7,17H2,1H3.
What are the key properties of 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile?
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile is sourced from PubChem (CID 102623761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).