2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile

C14H11ClN4S — CID 5146342

IUPAC2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile
SMILESCC1(c2ccc(Cl)cc2)C(C#N)=C(N)NC(S)=C1C#N
InChIInChI=1S/C14H11ClN4S/c1-14(8-2-4-9(15)5-3-8)10(6-16)12(18)19-13(20)11(14)7-17/h2-5,19-20H,18H2,1H3
InChIKeyOSGVFDMJOBPUKG-UHFFFAOYSA-N
MW302.79 g/mol
LogP2.56
Rot. Bonds1

About 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile (PubChem CID 5146342) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile
PubChem CID5146342
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile
SMILESCC1(c2ccc(Cl)cc2)C(C#N)=C(N)NC(S)=C1C#N
InChIInChI=1S/C14H11ClN4S/c1-14(8-2-4-9(15)5-3-8)10(6-16)12(18)19-13(20)11(14)7-17/h2-5,19-20H,18H2,1H3
InChIKeyOSGVFDMJOBPUKG-UHFFFAOYSA-N
XLogP2.56
TPSA85.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile (CID 5146342) is 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile is CC1(c2ccc(Cl)cc2)C(C#N)=C(N)NC(S)=C1C#N.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is OSGVFDMJOBPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c1-14(8-2-4-9(15)5-3-8)10(6-16)12(18)19-13(20)11(14)7-17/h2-5,19-20H,18H2,1H3.
What are the key properties of 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 302.79 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-4-methyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 5146342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).