ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate

C15H15FN2O2S2 — CID 8767570

IUPACethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=S)NC
InChIInChI=1S/C15H15FN2O2S2/c1-3-20-14(19)13-11(18-15(21)17-2)8-12(22-13)9-4-6-10(16)7-5-9/h4-8H,3H2,1-2H3,(H2,17,18,21)
InChIKeyJPRNZNUFUPALOB-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.65
Rot. Bonds4

About ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate

ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 8767570) has the molecular formula C15H15FN2O2S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID8767570
Molecular FormulaC15H15FN2O2S2
Molecular Weight338.43 g/mol
Exact Mass338.06
IUPAC Nameethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=S)NC
InChIInChI=1S/C15H15FN2O2S2/c1-3-20-14(19)13-11(18-15(21)17-2)8-12(22-13)9-4-6-10(16)7-5-9/h4-8H,3H2,1-2H3,(H2,17,18,21)
InChIKeyJPRNZNUFUPALOB-UHFFFAOYSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
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 ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate (CID 8767570) is ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=S)NC.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is JPRNZNUFUPALOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S2/c1-3-20-14(19)13-11(18-15(21)17-2)8-12(22-13)9-4-6-10(16)7-5-9/h4-8H,3H2,1-2H3,(H2,17,18,21).
What are the key properties of ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate?
ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 8767570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).