N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide

C13H15F3N2O2S — CID 43291238

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide
SMILESCN(CCC(N)=S)C(=O)COc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c1-18(7-6-11(17)21)12(19)8-20-10-5-3-2-4-9(10)13(14,15)16/h2-5H,6-8H2,1H3,(H2,17,21)
InChIKeyQQYHBZHQEGTMQS-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.22
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide (PubChem CID 43291238) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide
PubChem CID43291238
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide
SMILESCN(CCC(N)=S)C(=O)COc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c1-18(7-6-11(17)21)12(19)8-20-10-5-3-2-4-9(10)13(14,15)16/h2-5H,6-8H2,1H3,(H2,17,21)
InChIKeyQQYHBZHQEGTMQS-UHFFFAOYSA-N
XLogP2.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(2-methylbutyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 86934031
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,4,5-trichlorophenoxy)acetamide
CID 43291162
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2,3,5-trimethylphenoxy)acetamide
CID 43291327
N-(3-amino-4-methylpentyl)-N-methyl-2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetamide;hydrochloride
CID 119658198
[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
CID 87565289
2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 63694903
2-(2-carbamothioylphenoxy)-N-(2-hydroxyethyl)-N-methylacetamide
CID 54879329
N-methyl-2-(2-methylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047158
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
1-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 62041643
N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80741547
N-(3-amino-3-sulfanylidenepropyl)-2-ethoxy-N-methylacetamide
CID 28780497

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide (CID 43291238) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide is CN(CCC(N)=S)C(=O)COc1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is QQYHBZHQEGTMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-18(7-6-11(17)21)12(19)8-20-10-5-3-2-4-9(10)13(14,15)16/h2-5H,6-8H2,1H3,(H2,17,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 320.34 g/mol, XLogP of 2.22, 6 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-2-[2-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 43291238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).