N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide

C9H14F3N3O2S — CID 55009292

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C9H14F3N3O2S/c1-5(2)15(4-9(10,11)12)8(17)7(16)14-3-6(13)18/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyYGQRRAPBBWVLRY-UHFFFAOYSA-N
MW285.29 g/mol
LogP0.19
Rot. Bonds4

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

N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide (PubChem CID 55009292) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide
PubChem CID55009292
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C9H14F3N3O2S/c1-5(2)15(4-9(10,11)12)8(17)7(16)14-3-6(13)18/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyYGQRRAPBBWVLRY-UHFFFAOYSA-N
XLogP0.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.19
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'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide (CID 55009292) is N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide is CC(C)N(CC(F)(F)F)C(=O)C(=O)NCC(N)=S.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide?
The InChIKey is YGQRRAPBBWVLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-5(2)15(4-9(10,11)12)8(17)7(16)14-3-6(13)18/h5H,3-4H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide has a molecular weight of 285.29 g/mol, XLogP of 0.19, 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'-propan-2-yl-N'-(2,2,2-trifluoroethyl)oxamide is sourced from PubChem (CID 55009292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).