3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C21H23F3N2O4S — CID 1337775

IUPAC3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc(OCC)c1OCC
InChIInChI=1S/C21H23F3N2O4S/c1-4-28-16-11-13(12-17(29-5-2)18(16)30-6-3)19(27)26-20(31)25-15-10-8-7-9-14(15)21(22,23)24/h7-12H,4-6H2,1-3H3,(H2,25,26,27,31)
InChIKeyQRKPCTNWGMFYSQ-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.03
Rot. Bonds8

About 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1337775) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID1337775
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc(OCC)c1OCC
InChIInChI=1S/C21H23F3N2O4S/c1-4-28-16-11-13(12-17(29-5-2)18(16)30-6-3)19(27)26-20(31)25-15-10-8-7-9-14(15)21(22,23)24/h7-12H,4-6H2,1-3H3,(H2,25,26,27,31)
InChIKeyQRKPCTNWGMFYSQ-UHFFFAOYSA-N
XLogP5.03
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
3,4,5-triethoxy-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 26356957
3,4,5-triethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3900124
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911491
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 1337775) is 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is QRKPCTNWGMFYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-4-28-16-11-13(12-17(29-5-2)18(16)30-6-3)19(27)26-20(31)25-15-10-8-7-9-14(15)21(22,23)24/h7-12H,4-6H2,1-3H3,(H2,25,26,27,31).
What are the key properties of 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 456.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1337775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).