4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile

C14H13N3S — CID 63888074

IUPAC4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
SMILESCSc1ccc(NCc2ccnc(C#N)c2)cc1
InChIInChI=1S/C14H13N3S/c1-18-14-4-2-12(3-5-14)17-10-11-6-7-16-13(8-11)9-15/h2-8,17H,10H2,1H3
InChIKeyLQGYYPJUEXPIDT-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.29
Rot. Bonds4

About 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile

4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile (PubChem CID 63888074) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
PubChem CID63888074
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
SMILESCSc1ccc(NCc2ccnc(C#N)c2)cc1
InChIInChI=1S/C14H13N3S/c1-18-14-4-2-12(3-5-14)17-10-11-6-7-16-13(8-11)9-15/h2-8,17H,10H2,1H3
InChIKeyLQGYYPJUEXPIDT-UHFFFAOYSA-N
XLogP3.29
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile (CID 63888074) is 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile is CSc1ccc(NCc2ccnc(C#N)c2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
The InChIKey is LQGYYPJUEXPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-18-14-4-2-12(3-5-14)17-10-11-6-7-16-13(8-11)9-15/h2-8,17H,10H2,1H3.
What are the key properties of 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63888074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).