4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile

C14H13N3S — CID 55156654

IUPAC4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(NCCSc2ccccc2)ccn1
InChIInChI=1S/C14H13N3S/c15-11-13-10-12(6-7-16-13)17-8-9-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2,(H,16,17)
InChIKeyMDNHMDKJBKWNDY-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.16
Rot. Bonds5

About 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile

4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile (PubChem CID 55156654) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile
PubChem CID55156654
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(NCCSc2ccccc2)ccn1
InChIInChI=1S/C14H13N3S/c15-11-13-10-12(6-7-16-13)17-8-9-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2,(H,16,17)
InChIKeyMDNHMDKJBKWNDY-UHFFFAOYSA-N
XLogP3.16
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile?
The IUPAC name of 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile (CID 55156654) is 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile?
The canonical SMILES for 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile is N#Cc1cc(NCCSc2ccccc2)ccn1.
What is the InChIKey of 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile?
The InChIKey is MDNHMDKJBKWNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-11-13-10-12(6-7-16-13)17-8-9-18-14-4-2-1-3-5-14/h1-7,10H,8-9H2,(H,16,17).
What are the key properties of 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile?
4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 55156654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).