4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide

C13H13F3N2O2S — CID 62811831

IUPAC4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cc(F)cc(F)c2F)CCOCC1
InChIInChI=1S/C13H13F3N2O2S/c14-7-5-8(15)10(16)9(6-7)18-12(19)13(11(17)21)1-3-20-4-2-13/h5-6H,1-4H2,(H2,17,21)(H,18,19)
InChIKeyZHXYQXHQKWCGQJ-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.13
Rot. Bonds3

About 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide

4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide (PubChem CID 62811831) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
PubChem CID62811831
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cc(F)cc(F)c2F)CCOCC1
InChIInChI=1S/C13H13F3N2O2S/c14-7-5-8(15)10(16)9(6-7)18-12(19)13(11(17)21)1-3-20-4-2-13/h5-6H,1-4H2,(H2,17,21)(H,18,19)
InChIKeyZHXYQXHQKWCGQJ-UHFFFAOYSA-N
XLogP2.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 65436760
1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
CID 80590029
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586162
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 62539440
4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide
CID 63672227
3-amino-3-sulfanylidene-N-(2,3,5-trifluorophenyl)propanamide
CID 62814231
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide (CID 62811831) is 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide is NC(=S)C1(C(=O)Nc2cc(F)cc(F)c2F)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide?
The InChIKey is ZHXYQXHQKWCGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-7-5-8(15)10(16)9(6-7)18-12(19)13(11(17)21)1-3-20-4-2-13/h5-6H,1-4H2,(H2,17,21)(H,18,19).
What are the key properties of 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide?
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide has a molecular weight of 318.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 62811831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).