4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide

C18H17F3N2O2S — CID 19188424

IUPAC4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c19-18(20,21)14-9-4-5-10-15(14)22-17(26)23-16(24)11-6-12-25-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,22,23,24,26)
InChIKeyMIDZUIFNPMROMA-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.38
Rot. Bonds6

About 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide

4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide (PubChem CID 19188424) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide
PubChem CID19188424
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c19-18(20,21)14-9-4-5-10-15(14)22-17(26)23-16(24)11-6-12-25-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,22,23,24,26)
InChIKeyMIDZUIFNPMROMA-UHFFFAOYSA-N
XLogP4.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.38
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'}

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Related Compounds

3-phenoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19168027
N-[(2-ethoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188354
N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188363
4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400
2-[methyl(3-phenoxypropyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600684
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
3-(4-chlorophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 108789991
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide (CID 19188424) is 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide is O=C(CCCOc1ccccc1)NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
The InChIKey is MIDZUIFNPMROMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c19-18(20,21)14-9-4-5-10-15(14)22-17(26)23-16(24)11-6-12-25-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,22,23,24,26).
What are the key properties of 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide?
4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide has a molecular weight of 382.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 19188424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).