2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C14H13N3S — CID 7312382

IUPAC2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1
InChIInChI=1S/C14H13N3S/c1-9-7-10(2)17-14(13(9)8-15)18-12-5-3-11(16)4-6-12/h3-7H,16H2,1-2H3
InChIKeyYIFJWCDGBXZEOU-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.30
Rot. Bonds2

About 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 7312382) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID7312382
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1
InChIInChI=1S/C14H13N3S/c1-9-7-10(2)17-14(13(9)8-15)18-12-5-3-11(16)4-6-12/h3-7H,16H2,1-2H3
InChIKeyYIFJWCDGBXZEOU-UHFFFAOYSA-N
XLogP3.30
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
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-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 7312382) is 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is YIFJWCDGBXZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-9-7-10(2)17-14(13(9)8-15)18-12-5-3-11(16)4-6-12/h3-7H,16H2,1-2H3.
What are the key properties of 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 7312382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).