4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C11H7N3OS — CID 686004

IUPAC4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H7N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5H,(H2,13,14,15,16)
InChIKeyIRXNEFZOFSGSIL-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.97
Rot. Bonds1

About 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 686004) has the molecular formula C11H7N3OS and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID686004
Molecular FormulaC11H7N3OS
Molecular Weight229.26 g/mol
Exact Mass229.03
IUPAC Name4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H7N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5H,(H2,13,14,15,16)
InChIKeyIRXNEFZOFSGSIL-UHFFFAOYSA-N
XLogP1.97
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 686004) is 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is IRXNEFZOFSGSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5H,(H2,13,14,15,16).
What are the key properties of 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 229.26 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 686004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).