4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide

C13H14F3NO2S — CID 107134719

IUPAC4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-6-8(12(17)20)3-4-11(10)19-9-2-1-5-18-7-9/h3-4,6,9H,1-2,5,7H2,(H2,17,20)
InChIKeyJYYWITDJGNJHOM-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.90
Rot. Bonds3

About 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide

4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide (PubChem CID 107134719) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide
PubChem CID107134719
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)10-6-8(12(17)20)3-4-11(10)19-9-2-1-5-18-7-9/h3-4,6,9H,1-2,5,7H2,(H2,17,20)
InChIKeyJYYWITDJGNJHOM-UHFFFAOYSA-N
XLogP2.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide 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

3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane
CID 107135166
4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
4-(oxolan-3-yloxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 63558040
3-chloro-4-(oxan-3-yloxy)aniline
CID 107134076
N'-hydroxy-4-methyl-3-(oxan-3-yloxy)benzenecarboximidamide
CID 107656852
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 102606341
5-chloro-2-(oxan-3-yloxy)aniline
CID 107134074
5-amino-2-(oxan-3-yloxy)benzonitrile
CID 107134087
4-(3-oxocyclopentyl)oxy-3-(trifluoromethyl)benzamide
CID 115468230
N-[[4-methoxy-3-(oxan-3-yloxy)phenyl]methyl]hydroxylamine
CID 115005268
O-[[3-chloro-4-(oxan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117397789
1-[4-methoxy-3-(oxan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117444451

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide (CID 107134719) is 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(OC2CCCOC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is JYYWITDJGNJHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)10-6-8(12(17)20)3-4-11(10)19-9-2-1-5-18-7-9/h3-4,6,9H,1-2,5,7H2,(H2,17,20).
What are the key properties of 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide?
4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 305.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-yloxy)-3-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 107134719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).