N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

C8H13F3N2O2S — CID 103208320

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(NC(=O)CCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H13F3N2O2S/c1-5(7(12)16)13-6(14)2-3-15-4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,16)(H,13,14)
InChIKeyPSCTYQUGFNFQDT-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.75
Rot. Bonds6

About N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208320) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208320
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(NC(=O)CCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H13F3N2O2S/c1-5(7(12)16)13-6(14)2-3-15-4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,16)(H,13,14)
InChIKeyPSCTYQUGFNFQDT-UHFFFAOYSA-N
XLogP0.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.75
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-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208320) is N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is CC(NC(=O)CCOCC(F)(F)F)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is PSCTYQUGFNFQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c1-5(7(12)16)13-6(14)2-3-15-4-8(9,10)11/h5H,2-4H2,1H3,(H2,12,16)(H,13,14).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 258.26 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).