N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide

C7H11F3N2O2S — CID 103208314

IUPACN-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c8-7(9,10)4-14-2-1-6(13)12-3-5(11)15/h1-4H2,(H2,11,15)(H,12,13)
InChIKeySPLGYPPHHIIEBX-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.36
Rot. Bonds6

About N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208314) has the molecular formula C7H11F3N2O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208314
Molecular FormulaC7H11F3N2O2S
Molecular Weight244.24 g/mol
Exact Mass244.05
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c8-7(9,10)4-14-2-1-6(13)12-3-5(11)15/h1-4H2,(H2,11,15)(H,12,13)
InChIKeySPLGYPPHHIIEBX-UHFFFAOYSA-N
XLogP0.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-hydroxy-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanamide
CID 107362626
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208340
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
N-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxy)propanamide
CID 82724826
N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106846214
N-[2-(methylamino)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103512606
N-[2-(2-methoxyethylamino)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 113344912
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 107832677
3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
CID 65215233
N-(5-amino-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106152917

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208314) is N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide is NC(=S)CNC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is SPLGYPPHHIIEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S/c8-7(9,10)4-14-2-1-6(13)12-3-5(11)15/h1-4H2,(H2,11,15)(H,12,13).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 244.24 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).