N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide

C8H12F3N3O2S — CID 55009147

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCCN(CC(F)(F)F)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C8H12F3N3O2S/c1-2-14(4-8(9,10)11)7(16)6(15)13-3-5(12)17/h2-4H2,1H3,(H2,12,17)(H,13,15)
InChIKeyZDKRHMRRLPDDBP-UHFFFAOYSA-N
MW271.26 g/mol
LogP-0.20
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide

N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 55009147) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID55009147
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCCN(CC(F)(F)F)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C8H12F3N3O2S/c1-2-14(4-8(9,10)11)7(16)6(15)13-3-5(12)17/h2-4H2,1H3,(H2,12,17)(H,13,15)
InChIKeyZDKRHMRRLPDDBP-UHFFFAOYSA-N
XLogP-0.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide (CID 55009147) is N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide is CCN(CC(F)(F)F)C(=O)C(=O)NCC(N)=S.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is ZDKRHMRRLPDDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-2-14(4-8(9,10)11)7(16)6(15)13-3-5(12)17/h2-4H2,1H3,(H2,12,17)(H,13,15).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 271.26 g/mol, XLogP of -0.20, 4 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)-N'-ethyl-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 55009147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).