4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide

C10H15F3N2O2S2 — CID 106428815

IUPAC4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCCSC(F)(F)F)CCOCC1
InChIInChI=1S/C10H15F3N2O2S2/c11-10(12,13)19-6-3-15-8(16)9(7(14)18)1-4-17-5-2-9/h1-6H2,(H2,14,18)(H,15,16)
InChIKeyIFIMQFREIILDGN-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.44
Rot. Bonds5

About 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide

4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide (PubChem CID 106428815) has the molecular formula C10H15F3N2O2S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
PubChem CID106428815
Molecular FormulaC10H15F3N2O2S2
Molecular Weight316.37 g/mol
Exact Mass316.05
IUPAC Name4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCCSC(F)(F)F)CCOCC1
InChIInChI=1S/C10H15F3N2O2S2/c11-10(12,13)19-6-3-15-8(16)9(7(14)18)1-4-17-5-2-9/h1-6H2,(H2,14,18)(H,15,16)
InChIKeyIFIMQFREIILDGN-UHFFFAOYSA-N
XLogP1.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 113233756
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837
2-(trifluoromethylsulfanyl)ethylthiourea
CID 106427135
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 63958694
1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
CID 80591543
4-carbamothioyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide
CID 106399302
1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
CID 114125500
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
CID 116615682
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
CID 105418006
3-amino-N-(4,4,4-trifluorobutyl)oxolane-3-carboxamide
CID 115519322

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide (CID 106428815) is 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide is NC(=S)C1(C(=O)NCCSC(F)(F)F)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
The InChIKey is IFIMQFREIILDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2S2/c11-10(12,13)19-6-3-15-8(16)9(7(14)18)1-4-17-5-2-9/h1-6H2,(H2,14,18)(H,15,16).
What are the key properties of 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide has a molecular weight of 316.37 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 106428815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).