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

C8H13F3N2O2S — CID 103208369

IUPACN-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(CC(N)=S)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-13(4-6(12)16)7(14)2-3-15-5-8(9,10)11/h2-5H2,1H3,(H2,12,16)
InChIKeySMSKFZKMAMTNMS-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.70
Rot. Bonds6

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

N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208369) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208369
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(CC(N)=S)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H13F3N2O2S/c1-13(4-6(12)16)7(14)2-3-15-5-8(9,10)11/h2-5H2,1H3,(H2,12,16)
InChIKeySMSKFZKMAMTNMS-UHFFFAOYSA-N
XLogP0.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
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

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 43291080
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanamide
CID 43291424
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(1,1,1-trifluoropropan-2-yloxy)propanamide
CID 66276543
N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 82004980
N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-methoxypropyl)acetamide
CID 82103565
N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide
CID 82104114
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide
CID 82789949
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3,3,3-trifluoropropoxy)propanamide
CID 82954909
N-(2-acetamidoethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 86925884
N-(3-amino-3-sulfanylidenepropyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylpropanamide
CID 102722234
N-(2-aminoethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205418
N-(2-aminoethyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 103205419

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208369) is N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is CN(CC(N)=S)C(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is SMSKFZKMAMTNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c1-13(4-6(12)16)7(14)2-3-15-5-8(9,10)11/h2-5H2,1H3,(H2,12,16).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 258.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).