ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate

C12H13F3N2O2S — CID 60810513

IUPACethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H13F3N2O2S/c1-2-19-10(18)6-17-9-4-3-7(12(13,14)15)5-8(9)11(16)20/h3-5,17H,2,6H2,1H3,(H2,16,20)
InChIKeyVPQWAZOHYHGLRV-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate

ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate (PubChem CID 60810513) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
PubChem CID60810513
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Nameethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C12H13F3N2O2S/c1-2-19-10(18)6-17-9-4-3-7(12(13,14)15)5-8(9)11(16)20/h3-5,17H,2,6H2,1H3,(H2,16,20)
InChIKeyVPQWAZOHYHGLRV-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938
2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
CID 43546238
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-propoxyacetamide
CID 107939065
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 115911387
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808520
2-[2-(propylamino)ethylamino]-5-(trifluoromethyl)benzamide
CID 62664652
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 63707888
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
2-(ethylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 62201411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate (CID 60810513) is ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate is CCOC(=O)CNc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate?
The InChIKey is VPQWAZOHYHGLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-2-19-10(18)6-17-9-4-3-7(12(13,14)15)5-8(9)11(16)20/h3-5,17H,2,6H2,1H3,(H2,16,20).
What are the key properties of ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate?
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate has a molecular weight of 306.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 60810513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).