4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide

C22H25F3N2O2S — CID 19188759

IUPAC4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H25F3N2O2S/c1-21(2,3)15-9-11-18(12-10-15)29-13-5-8-19(28)27-20(30)26-17-7-4-6-16(14-17)22(23,24)25/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H2,26,27,28,30)
InChIKeyHQAYUMUFYIOGRZ-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.68
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide

4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide (PubChem CID 19188759) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
PubChem CID19188759
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H25F3N2O2S/c1-21(2,3)15-9-11-18(12-10-15)29-13-5-8-19(28)27-20(30)26-17-7-4-6-16(14-17)22(23,24)25/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H2,26,27,28,30)
InChIKeyHQAYUMUFYIOGRZ-UHFFFAOYSA-N
XLogP5.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
CID 19188720
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188591
4-(4-tert-butylphenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 19188688
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide (CID 19188759) is 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
The InChIKey is HQAYUMUFYIOGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-21(2,3)15-9-11-18(12-10-15)29-13-5-8-19(28)27-20(30)26-17-7-4-6-16(14-17)22(23,24)25/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide has a molecular weight of 438.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 19188759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).