4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide

C14H20FNOS — CID 83944175

IUPAC4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1ccc(F)cc1CC(C)CC(N)=S
InChIInChI=1S/C14H20FNOS/c1-3-6-17-13-5-4-12(15)9-11(13)7-10(2)8-14(16)18/h4-5,9-10H,3,6-8H2,1-2H3,(H2,16,18)
InChIKeyNZQYNEOYJXSGJA-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.47
Rot. Bonds7

About 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide

4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide (PubChem CID 83944175) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
PubChem CID83944175
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1ccc(F)cc1CC(C)CC(N)=S
InChIInChI=1S/C14H20FNOS/c1-3-6-17-13-5-4-12(15)9-11(13)7-10(2)8-14(16)18/h4-5,9-10H,3,6-8H2,1-2H3,(H2,16,18)
InChIKeyNZQYNEOYJXSGJA-UHFFFAOYSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-fluoro-2-propoxyphenyl)propan-2-amine
CID 103694484
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
CID 83938481
1-(5-fluoro-2-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890525
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
4-fluoro-2-(2-methylpent-3-ynyl)-1-propoxybenzene
CID 83944195
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
propan-2-yl 2-(5-fluoro-2-propoxyphenyl)acetate
CID 82551406
5-(5-fluoro-2-propoxyphenyl)pentane-2,3-diol
CID 83944238
4-fluoro-1-methoxy-2-propoxybenzene
CID 126738516
1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
1-(5-fluoro-2-propoxyphenyl)heptane-3,4-diol
CID 83944242

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide (CID 83944175) is 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide is CCCOc1ccc(F)cc1CC(C)CC(N)=S.
What is the InChIKey of 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide?
The InChIKey is NZQYNEOYJXSGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-3-6-17-13-5-4-12(15)9-11(13)7-10(2)8-14(16)18/h4-5,9-10H,3,6-8H2,1-2H3,(H2,16,18).
What are the key properties of 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide?
4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide has a molecular weight of 269.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83944175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).