4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide

C17H18FNOS — CID 107664887

IUPAC4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
SMILESCCC(C)c1ccc(Oc2ccc(C(N)=S)cc2F)cc1
InChIInChI=1S/C17H18FNOS/c1-3-11(2)12-4-7-14(8-5-12)20-16-9-6-13(17(19)21)10-15(16)18/h4-11H,3H2,1-2H3,(H2,19,21)
InChIKeyIJDVFGBSXDAZGM-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.77
Rot. Bonds5

About 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide

4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide (PubChem CID 107664887) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
PubChem CID107664887
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
SMILESCCC(C)c1ccc(Oc2ccc(C(N)=S)cc2F)cc1
InChIInChI=1S/C17H18FNOS/c1-3-11(2)12-4-7-14(8-5-12)20-16-9-6-13(17(19)21)10-15(16)18/h4-11H,3H2,1-2H3,(H2,19,21)
InChIKeyIJDVFGBSXDAZGM-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[4-(4-butan-2-ylphenoxy)-3-fluorophenyl]ethanol
CID 107665857
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
3-amino-4-(4-butan-2-ylphenoxy)benzamide
CID 107663745
2-[4-[(2R)-butan-2-yl]phenoxy]-5-fluoroaniline
CID 26189675
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061
3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide
CID 107664883
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide (CID 107664887) is 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide is CCC(C)c1ccc(Oc2ccc(C(N)=S)cc2F)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is IJDVFGBSXDAZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-3-11(2)12-4-7-14(8-5-12)20-16-9-6-13(17(19)21)10-15(16)18/h4-11H,3H2,1-2H3,(H2,19,21).
What are the key properties of 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide?
4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 303.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107664887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).