5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

C14H13N3S — CID 62771404

IUPAC5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccccc1CSc1ncc(N)cc1C#N
InChIInChI=1S/C14H13N3S/c1-10-4-2-3-5-11(10)9-18-14-12(7-15)6-13(16)8-17-14/h2-6,8H,9,16H2,1H3
InChIKeyPBPZWIISZONOAB-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.14
Rot. Bonds3

About 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 62771404) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID62771404
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccccc1CSc1ncc(N)cc1C#N
InChIInChI=1S/C14H13N3S/c1-10-4-2-3-5-11(10)9-18-14-12(7-15)6-13(16)8-17-14/h2-6,8H,9,16H2,1H3
InChIKeyPBPZWIISZONOAB-UHFFFAOYSA-N
XLogP3.14
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 62771404) is 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is Cc1ccccc1CSc1ncc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is PBPZWIISZONOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-4-2-3-5-11(10)9-18-14-12(7-15)6-13(16)8-17-14/h2-6,8H,9,16H2,1H3.
What are the key properties of 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 62771404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).