4-fluoro-2-(propoxymethyl)benzenecarbothioamide

C11H14FNOS — CID 64763604

IUPAC4-fluoro-2-(propoxymethyl)benzenecarbothioamide
SMILESCCCOCc1cc(F)ccc1C(N)=S
InChIInChI=1S/C11H14FNOS/c1-2-5-14-7-8-6-9(12)3-4-10(8)11(13)15/h3-4,6H,2,5,7H2,1H3,(H2,13,15)
InChIKeyYAWUMWWUIVWUAD-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.39
Rot. Bonds5

About 4-fluoro-2-(propoxymethyl)benzenecarbothioamide

4-fluoro-2-(propoxymethyl)benzenecarbothioamide (PubChem CID 64763604) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-fluoro-2-(propoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-(propoxymethyl)benzenecarbothioamide
PubChem CID64763604
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name4-fluoro-2-(propoxymethyl)benzenecarbothioamide
SMILESCCCOCc1cc(F)ccc1C(N)=S
InChIInChI=1S/C11H14FNOS/c1-2-5-14-7-8-6-9(12)3-4-10(8)11(13)15/h3-4,6H,2,5,7H2,1H3,(H2,13,15)
InChIKeyYAWUMWWUIVWUAD-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

4-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248
4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide
CID 64766178
2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764888
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
CID 64765996
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764513
4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
CID 64765415
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(propoxymethyl)benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-(propoxymethyl)benzenecarbothioamide (CID 64763604) is 4-fluoro-2-(propoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-(propoxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-(propoxymethyl)benzenecarbothioamide is CCCOCc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-(propoxymethyl)benzenecarbothioamide?
The InChIKey is YAWUMWWUIVWUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-2-5-14-7-8-6-9(12)3-4-10(8)11(13)15/h3-4,6H,2,5,7H2,1H3,(H2,13,15).
What are the key properties of 4-fluoro-2-(propoxymethyl)benzenecarbothioamide?
4-fluoro-2-(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 4-fluoro-2-(propoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 64763604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).