2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile

C15H15N3S — CID 622823

IUPAC2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
SMILESCN(C)c1ccc(Sc2ccc(N)c(C#N)c2)cc1
InChIInChI=1S/C15H15N3S/c1-18(2)12-3-5-13(6-4-12)19-14-7-8-15(17)11(9-14)10-16/h3-9H,17H2,1-2H3
InChIKeyNHJRYICNXZYCIJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.36
Rot. Bonds3

About 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile

2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile (PubChem CID 622823) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
PubChem CID622823
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
SMILESCN(C)c1ccc(Sc2ccc(N)c(C#N)c2)cc1
InChIInChI=1S/C15H15N3S/c1-18(2)12-3-5-13(6-4-12)19-14-7-8-15(17)11(9-14)10-16/h3-9H,17H2,1-2H3
InChIKeyNHJRYICNXZYCIJ-UHFFFAOYSA-N
XLogP3.36
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.36
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

5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile
CID 91880333
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113324164
2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]benzonitrile
CID 113324167
2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500081
2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile
CID 115499206
5-[4-(dimethylamino)phenyl]sulfanylpyridin-2-amine
CID 71380523
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
2-amino-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500082
2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile
CID 113323918
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile?
The IUPAC name of 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile (CID 622823) is 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile is CN(C)c1ccc(Sc2ccc(N)c(C#N)c2)cc1.
What is the InChIKey of 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile?
The InChIKey is NHJRYICNXZYCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-18(2)12-3-5-13(6-4-12)19-14-7-8-15(17)11(9-14)10-16/h3-9H,17H2,1-2H3.
What are the key properties of 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile?
2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 622823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).