2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide

C17H15F3N2O2S — CID 174481521

IUPAC2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
SMILESO=C(NC(=S)Nc1cccc(OCCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O2S/c18-17(19,20)15(23)22-16(25)21-13-7-4-8-14(11-13)24-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,21,22,23,25)
InChIKeyXXSLWUKGQYCNJH-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.68
Rot. Bonds5

About 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide

2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide (PubChem CID 174481521) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
PubChem CID174481521
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Name2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
SMILESO=C(NC(=S)Nc1cccc(OCCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O2S/c18-17(19,20)15(23)22-16(25)21-13-7-4-8-14(11-13)24-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,21,22,23,25)
InChIKeyXXSLWUKGQYCNJH-UHFFFAOYSA-N
XLogP3.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17142289
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
CID 10452442
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133406
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide (CID 174481521) is 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide is O=C(NC(=S)Nc1cccc(OCCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide?
The InChIKey is XXSLWUKGQYCNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c18-17(19,20)15(23)22-16(25)21-13-7-4-8-14(11-13)24-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,21,22,23,25).
What are the key properties of 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide?
2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide has a molecular weight of 368.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 174481521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).