3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide

C16H16FNOS — CID 43658061

IUPAC3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCC(C)c1ccccc1Oc1ccc(C(N)=S)cc1F
InChIInChI=1S/C16H16FNOS/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(16(18)20)9-13(15)17/h3-10H,1-2H3,(H2,18,20)
InChIKeyGWNRMMRYYVYPBW-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.38
Rot. Bonds4

About 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide

3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide (PubChem CID 43658061) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
PubChem CID43658061
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCC(C)c1ccccc1Oc1ccc(C(N)=S)cc1F
InChIInChI=1S/C16H16FNOS/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(16(18)20)9-13(15)17/h3-10H,1-2H3,(H2,18,20)
InChIKeyGWNRMMRYYVYPBW-UHFFFAOYSA-N
XLogP4.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.38
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

4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658038
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
2,4-difluoro-1-(2-propan-2-ylphenoxy)benzene
CID 54486908
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
1-[3-fluoro-4-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 43506531
(1S)-1-[3-fluoro-4-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 78941700
4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 116689080
4-(chloromethyl)-2-fluoro-1-(2-propan-2-ylphenoxy)benzene
CID 28947258
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 107664887

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide (CID 43658061) is 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide is CC(C)c1ccccc1Oc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide?
The InChIKey is GWNRMMRYYVYPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(16(18)20)9-13(15)17/h3-10H,1-2H3,(H2,18,20).
What are the key properties of 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide?
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide has a molecular weight of 289.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 43658061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).