4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C30H24F3N3O3S — CID 43887345

IUPAC4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C30H24F3N3O3S/c31-30(32,33)23-7-4-8-25(19-23)34-27(37)21-9-13-24(14-10-21)35-29(40)36-28(38)22-11-15-26(16-12-22)39-18-17-20-5-2-1-3-6-20/h1-16,19H,17-18H2,(H,34,37)(H2,35,36,38,40)
InChIKeyQPIJPYWWMVJLQD-UHFFFAOYSA-N
MW563.60 g/mol
LogP6.71
Rot. Bonds8

About 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 43887345) has the molecular formula C30H24F3N3O3S and a molecular weight of 563.60 g/mol. Its IUPAC name is 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID43887345
Molecular FormulaC30H24F3N3O3S
Molecular Weight563.60 g/mol
Exact Mass563.15
IUPAC Name4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C30H24F3N3O3S/c31-30(32,33)23-7-4-8-25(19-23)34-27(37)21-9-13-24(14-10-21)35-29(40)36-28(38)22-11-15-26(16-12-22)39-18-17-20-5-2-1-3-6-20/h1-16,19H,17-18H2,(H,34,37)(H2,35,36,38,40)
InChIKeyQPIJPYWWMVJLQD-UHFFFAOYSA-N
XLogP6.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 43887345) is 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(NC(=S)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QPIJPYWWMVJLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O3S/c31-30(32,33)23-7-4-8-25(19-23)34-27(37)21-9-13-24(14-10-21)35-29(40)36-28(38)22-11-15-26(16-12-22)39-18-17-20-5-2-1-3-6-20/h1-16,19H,17-18H2,(H,34,37)(H2,35,36,38,40).
What are the key properties of 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 563.60 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 43887345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).