2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile

C15H14ClN3S — CID 755898

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile
SMILESCN(C)c1ccnc(SCc2ccccc2Cl)c1C#N
InChIInChI=1S/C15H14ClN3S/c1-19(2)14-7-8-18-15(12(14)9-17)20-10-11-5-3-4-6-13(11)16/h3-8H,10H2,1-2H3
InChIKeyNUHVXLHZDLUZRC-UHFFFAOYSA-N
MW303.82 g/mol
LogP3.96
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile

2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile (PubChem CID 755898) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile
PubChem CID755898
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile
SMILESCN(C)c1ccnc(SCc2ccccc2Cl)c1C#N
InChIInChI=1S/C15H14ClN3S/c1-19(2)14-7-8-18-15(12(14)9-17)20-10-11-5-3-4-6-13(11)16/h3-8H,10H2,1-2H3
InChIKeyNUHVXLHZDLUZRC-UHFFFAOYSA-N
XLogP3.96
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile (CID 755898) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile is CN(C)c1ccnc(SCc2ccccc2Cl)c1C#N.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile?
The InChIKey is NUHVXLHZDLUZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-19(2)14-7-8-18-15(12(14)9-17)20-10-11-5-3-4-6-13(11)16/h3-8H,10H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile?
2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile has a molecular weight of 303.82 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 755898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).