ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C14H15FN2O2S — CID 91184674

IUPACethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1c1cccc(F)c1
InChIInChI=1S/C14H15FN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,11-12H,3H2,1-2H3,(H,17,20)
InChIKeyOTNRVFOKOOAHLE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds3

About ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91184674) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91184674
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Nameethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1c1cccc(F)c1
InChIInChI=1S/C14H15FN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,11-12H,3H2,1-2H3,(H,17,20)
InChIKeyOTNRVFOKOOAHLE-UHFFFAOYSA-N
XLogP2.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
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 ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91184674) is ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=S)NC1c1cccc(F)c1.
What is the InChIKey of ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OTNRVFOKOOAHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-5-4-6-10(15)7-9/h4-7,11-12H,3H2,1-2H3,(H,17,20).
What are the key properties of ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91184674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).