tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate

C17H19FN2O4S — CID 137046328

IUPACtert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2cccc(F)c2)C1=O
InChIInChI=1S/C17H19FN2O4S/c1-17(2,3)24-16(23)20-8-7-12(21)13(15(20)22)14(25)19-11-6-4-5-10(18)9-11/h4-6,9,21H,7-8H2,1-3H3,(H,19,25)
InChIKeyVABHKILVESYJID-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 137046328) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID137046328
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Nametert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2cccc(F)c2)C1=O
InChIInChI=1S/C17H19FN2O4S/c1-17(2,3)24-16(23)20-8-7-12(21)13(15(20)22)14(25)19-11-6-4-5-10(18)9-11/h4-6,9,21H,7-8H2,1-3H3,(H,19,25)
InChIKeyVABHKILVESYJID-UHFFFAOYSA-N
XLogP3.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 137046328) is tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)=C(C(=S)Nc2cccc(F)c2)C1=O.
What is the InChIKey of tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is VABHKILVESYJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-17(2,3)24-16(23)20-8-7-12(21)13(15(20)22)14(25)19-11-6-4-5-10(18)9-11/h4-6,9,21H,7-8H2,1-3H3,(H,19,25).
What are the key properties of tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-fluorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 137046328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).