4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide

C13H16F3NO2S — CID 115467987

IUPAC4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)(O)CCOc1ccc(C(N)=S)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-12(2,18)5-6-19-10-4-3-8(11(17)20)7-9(10)13(14,15)16/h3-4,7,18H,5-6H2,1-2H3,(H2,17,20)
InChIKeyHMUQYBNBXRSXGD-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.88
Rot. Bonds5

About 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide

4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide (PubChem CID 115467987) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
PubChem CID115467987
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)(O)CCOc1ccc(C(N)=S)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-12(2,18)5-6-19-10-4-3-8(11(17)20)7-9(10)13(14,15)16/h3-4,7,18H,5-6H2,1-2H3,(H2,17,20)
InChIKeyHMUQYBNBXRSXGD-UHFFFAOYSA-N
XLogP2.88
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467936
4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide
CID 82866722
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 115467994
N'-hydroxy-4-(3-methoxypropoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468061
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide (CID 115467987) is 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide is CC(C)(O)CCOc1ccc(C(N)=S)cc1C(F)(F)F.
What is the InChIKey of 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is HMUQYBNBXRSXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,18)5-6-19-10-4-3-8(11(17)20)7-9(10)13(14,15)16/h3-4,7,18H,5-6H2,1-2H3,(H2,17,20).
What are the key properties of 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide?
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 307.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 115467987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).