6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H8FN3S2 — CID 14579981

IUPAC6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(=S)c(C#N)c(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C12H8FN3S2/c1-18-12-15-10(9(6-14)11(17)16-12)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,15,16,17)
InChIKeyDROJCSPERNWPRK-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.54
Rot. Bonds2

About 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 14579981) has the molecular formula C12H8FN3S2 and a molecular weight of 277.35 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID14579981
Molecular FormulaC12H8FN3S2
Molecular Weight277.35 g/mol
Exact Mass277.01
IUPAC Name6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(=S)c(C#N)c(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C12H8FN3S2/c1-18-12-15-10(9(6-14)11(17)16-12)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,15,16,17)
InChIKeyDROJCSPERNWPRK-UHFFFAOYSA-N
XLogP3.54
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 14579981) is 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is CSc1nc(=S)c(C#N)c(-c2cccc(F)c2)[nH]1.
What is the InChIKey of 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is DROJCSPERNWPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3S2/c1-18-12-15-10(9(6-14)11(17)16-12)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,15,16,17).
What are the key properties of 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 277.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 14579981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).