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

C30H24F3N3O4S — CID 43887343

IUPAC3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C30H24F3N3O4S/c31-30(32,33)22-7-5-8-24(19-22)34-27(37)20-12-14-23(15-13-20)35-29(41)36-28(38)21-6-4-11-26(18-21)40-17-16-39-25-9-2-1-3-10-25/h1-15,18-19H,16-17H2,(H,34,37)(H2,35,36,38,41)
InChIKeyZBNCZRMIXNDTME-UHFFFAOYSA-N
MW579.60 g/mol
LogP6.54
Rot. Bonds9

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

3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 43887343) has the molecular formula C30H24F3N3O4S and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID43887343
Molecular FormulaC30H24F3N3O4S
Molecular Weight579.60 g/mol
Exact Mass579.14
IUPAC Name3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C30H24F3N3O4S/c31-30(32,33)22-7-5-8-24(19-22)34-27(37)20-12-14-23(15-13-20)35-29(41)36-28(38)21-6-4-11-26(18-21)40-17-16-39-25-9-2-1-3-10-25/h1-15,18-19H,16-17H2,(H,34,37)(H2,35,36,38,41)
InChIKeyZBNCZRMIXNDTME-UHFFFAOYSA-N
XLogP6.54
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168288
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
3-ethoxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639289
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide (CID 43887343) is 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is ZBNCZRMIXNDTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O4S/c31-30(32,33)22-7-5-8-24(19-22)34-27(37)20-12-14-23(15-13-20)35-29(41)36-28(38)21-6-4-11-26(18-21)40-17-16-39-25-9-2-1-3-10-25/h1-15,18-19H,16-17H2,(H,34,37)(H2,35,36,38,41).
What are the key properties of 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 579.60 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43887343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).