2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H8FN3S — CID 143295028

IUPAC2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(F)cc2)nc(=S)c1C#N
InChIInChI=1S/C12H8FN3S/c1-7-10(6-14)12(17)16-11(15-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17)
InChIKeyOYECSSTWPQHOBE-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.13
Rot. Bonds1

About 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 143295028) has the molecular formula C12H8FN3S and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID143295028
Molecular FormulaC12H8FN3S
Molecular Weight245.28 g/mol
Exact Mass245.04
IUPAC Name2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(F)cc2)nc(=S)c1C#N
InChIInChI=1S/C12H8FN3S/c1-7-10(6-14)12(17)16-11(15-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17)
InChIKeyOYECSSTWPQHOBE-UHFFFAOYSA-N
XLogP3.13
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
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 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 143295028) is 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(-c2ccc(F)cc2)nc(=S)c1C#N.
What is the InChIKey of 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is OYECSSTWPQHOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3S/c1-7-10(6-14)12(17)16-11(15-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17).
What are the key properties of 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143295028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).