4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C17H15F3N2OS — CID 17099913

IUPAC4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2OS/c1-2-11-6-8-12(9-7-11)15(23)22-16(24)21-14-5-3-4-13(10-14)17(18,19)20/h3-10H,2H2,1H3,(H2,21,22,23,24)
InChIKeyWTNZGQUTVXCHFY-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.39
Rot. Bonds3

About 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 17099913) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID17099913
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2OS/c1-2-11-6-8-12(9-7-11)15(23)22-16(24)21-14-5-3-4-13(10-14)17(18,19)20/h3-10H,2H2,1H3,(H2,21,22,23,24)
InChIKeyWTNZGQUTVXCHFY-UHFFFAOYSA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197836
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
N'-(4-ethylbenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 7925712

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 17099913) is 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WTNZGQUTVXCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-2-11-6-8-12(9-7-11)15(23)22-16(24)21-14-5-3-4-13(10-14)17(18,19)20/h3-10H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 352.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17099913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).