4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C19H19F3N2O3S — CID 17197853

IUPAC4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-2-26-10-11-27-16-8-6-13(7-9-16)17(25)24-18(28)23-15-5-3-4-14(12-15)19(20,21)22/h3-9,12H,2,10-11H2,1H3,(H2,23,24,25,28)
InChIKeyAVIKVDDLRLRJBE-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.25
Rot. Bonds7

About 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 17197853) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID17197853
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-2-26-10-11-27-16-8-6-13(7-9-16)17(25)24-18(28)23-15-5-3-4-14(12-15)19(20,21)22/h3-9,12H,2,10-11H2,1H3,(H2,23,24,25,28)
InChIKeyAVIKVDDLRLRJBE-UHFFFAOYSA-N
XLogP4.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 17197853) is 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is AVIKVDDLRLRJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-2-26-10-11-27-16-8-6-13(7-9-16)17(25)24-18(28)23-15-5-3-4-14(12-15)19(20,21)22/h3-9,12H,2,10-11H2,1H3,(H2,23,24,25,28).
What are the key properties of 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 412.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17197853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).