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

C7H12F2N2O2S — CID 103208313

IUPACN-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)CNC(=O)CCOCC(F)F
InChIInChI=1S/C7H12F2N2O2S/c8-5(9)4-13-2-1-7(12)11-3-6(10)14/h5H,1-4H2,(H2,10,14)(H,11,12)
InChIKeyPGVFNPSSALKOLD-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.06
Rot. Bonds7

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

N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208313) has the molecular formula C7H12F2N2O2S and a molecular weight of 226.25 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208313
Molecular FormulaC7H12F2N2O2S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)CNC(=O)CCOCC(F)F
InChIInChI=1S/C7H12F2N2O2S/c8-5(9)4-13-2-1-7(12)11-3-6(10)14/h5H,1-4H2,(H2,10,14)(H,11,12)
InChIKeyPGVFNPSSALKOLD-UHFFFAOYSA-N
XLogP0.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide (CID 103208313) is N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide is NC(=S)CNC(=O)CCOCC(F)F.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is PGVFNPSSALKOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O2S/c8-5(9)4-13-2-1-7(12)11-3-6(10)14/h5H,1-4H2,(H2,10,14)(H,11,12).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 226.25 g/mol, XLogP of 0.06, 7 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-difluoroethoxy)propanamide is sourced from PubChem (CID 103208313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).