2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile

C15H9N5S — CID 2801168

IUPAC2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile
SMILESCSC1=C(C#N)C(=C(C#N)C#N)NC(c2ccccc2)=N1
InChIInChI=1S/C15H9N5S/c1-21-15-12(9-18)13(11(7-16)8-17)19-14(20-15)10-5-3-2-4-6-10/h2-6H,1H3,(H,19,20)
InChIKeyFZTOEUPXZKTWQO-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.44
Rot. Bonds2

About 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile

2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile (PubChem CID 2801168) has the molecular formula C15H9N5S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile
PubChem CID2801168
Molecular FormulaC15H9N5S
Molecular Weight291.34 g/mol
Exact Mass291.06
IUPAC Name2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile
SMILESCSC1=C(C#N)C(=C(C#N)C#N)NC(c2ccccc2)=N1
InChIInChI=1S/C15H9N5S/c1-21-15-12(9-18)13(11(7-16)8-17)19-14(20-15)10-5-3-2-4-6-10/h2-6H,1H3,(H,19,20)
InChIKeyFZTOEUPXZKTWQO-UHFFFAOYSA-N
XLogP2.44
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile?
The IUPAC name of 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile (CID 2801168) is 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile?
The canonical SMILES for 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile is CSC1=C(C#N)C(=C(C#N)C#N)NC(c2ccccc2)=N1.
What is the InChIKey of 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile?
The InChIKey is FZTOEUPXZKTWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5S/c1-21-15-12(9-18)13(11(7-16)8-17)19-14(20-15)10-5-3-2-4-6-10/h2-6H,1H3,(H,19,20).
What are the key properties of 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile?
2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile has a molecular weight of 291.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile is sourced from PubChem (CID 2801168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).