methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate

C15H15FN2O2S2 — CID 3296701

IUPACmethyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(F)cc2)s1
InChIInChI=1S/C15H15FN2O2S2/c1-3-11-8-12(14(19)20-2)13(22-11)18-15(21)17-10-6-4-9(16)5-7-10/h4-8H,3H2,1-2H3,(H2,17,18,21)
InChIKeyBJSKYXXFXQOHLP-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.05
Rot. Bonds4

About methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 3296701) has the molecular formula C15H15FN2O2S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID3296701
Molecular FormulaC15H15FN2O2S2
Molecular Weight338.43 g/mol
Exact Mass338.06
IUPAC Namemethyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(F)cc2)s1
InChIInChI=1S/C15H15FN2O2S2/c1-3-11-8-12(14(19)20-2)13(22-11)18-15(21)17-10-6-4-9(16)5-7-10/h4-8H,3H2,1-2H3,(H2,17,18,21)
InChIKeyBJSKYXXFXQOHLP-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19680487
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 2799317
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate (CID 3296701) is methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(F)cc2)s1.
What is the InChIKey of methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is BJSKYXXFXQOHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S2/c1-3-11-8-12(14(19)20-2)13(22-11)18-15(21)17-10-6-4-9(16)5-7-10/h4-8H,3H2,1-2H3,(H2,17,18,21).
What are the key properties of methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 3296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).