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

C9H15F3N2O2S — CID 43291080

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(CCC(N)=S)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-14(4-2-7(13)17)8(15)3-5-16-6-9(10,11)12/h2-6H2,1H3,(H2,13,17)
InChIKeyLRXKXKLZSKDXDB-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.09
Rot. Bonds7

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

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 43291080) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID43291080
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(CCC(N)=S)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c1-14(4-2-7(13)17)8(15)3-5-16-6-9(10,11)12/h2-6H2,1H3,(H2,13,17)
InChIKeyLRXKXKLZSKDXDB-UHFFFAOYSA-N
XLogP1.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.09
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'}

Analyze N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide (CID 43291080) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is CN(CCC(N)=S)C(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is LRXKXKLZSKDXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-14(4-2-7(13)17)8(15)3-5-16-6-9(10,11)12/h2-6H2,1H3,(H2,13,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 272.29 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 43291080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).