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

C7H7N3OS — CID 2727494

IUPAC6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCc1[nH]c(=S)[nH]c(=O)c1C#N
InChIInChI=1S/C7H7N3OS/c1-2-5-4(3-8)6(11)10-7(12)9-5/h2H2,1H3,(H2,9,10,11,12)
InChIKeyHISFLXZFRLWAGH-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.87
Rot. Bonds1

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

6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 2727494) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID2727494
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCCc1[nH]c(=S)[nH]c(=O)c1C#N
InChIInChI=1S/C7H7N3OS/c1-2-5-4(3-8)6(11)10-7(12)9-5/h2H2,1H3,(H2,9,10,11,12)
InChIKeyHISFLXZFRLWAGH-UHFFFAOYSA-N
XLogP0.87
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.87
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 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 2727494) is 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is CCc1[nH]c(=S)[nH]c(=O)c1C#N.
What is the InChIKey of 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is HISFLXZFRLWAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-2-5-4(3-8)6(11)10-7(12)9-5/h2H2,1H3,(H2,9,10,11,12).
What are the key properties of 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 181.22 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 2727494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).