3-fluoro-4-(propoxymethyl)benzenecarbothioamide

C11H14FNOS — CID 43248082

IUPAC3-fluoro-4-(propoxymethyl)benzenecarbothioamide
SMILESCCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H14FNOS/c1-2-5-14-7-9-4-3-8(11(13)15)6-10(9)12/h3-4,6H,2,5,7H2,1H3,(H2,13,15)
InChIKeyQUUHOYSOWWNBBQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.39
Rot. Bonds5

About 3-fluoro-4-(propoxymethyl)benzenecarbothioamide

3-fluoro-4-(propoxymethyl)benzenecarbothioamide (PubChem CID 43248082) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-fluoro-4-(propoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(propoxymethyl)benzenecarbothioamide
PubChem CID43248082
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name3-fluoro-4-(propoxymethyl)benzenecarbothioamide
SMILESCCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H14FNOS/c1-2-5-14-7-9-4-3-8(11(13)15)6-10(9)12/h3-4,6H,2,5,7H2,1H3,(H2,13,15)
InChIKeyQUUHOYSOWWNBBQ-UHFFFAOYSA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(propoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(propoxymethyl)benzenecarbothioamide (CID 43248082) is 3-fluoro-4-(propoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(propoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(propoxymethyl)benzenecarbothioamide is CCCOCc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(propoxymethyl)benzenecarbothioamide?
The InChIKey is QUUHOYSOWWNBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-2-5-14-7-9-4-3-8(11(13)15)6-10(9)12/h3-4,6H,2,5,7H2,1H3,(H2,13,15).
What are the key properties of 3-fluoro-4-(propoxymethyl)benzenecarbothioamide?
3-fluoro-4-(propoxymethyl)benzenecarbothioamide has a molecular weight of 227.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(propoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 43248082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).