3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide

C15H21FN2OS — CID 107912273

IUPAC3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCCCC1CCOc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H21FN2OS/c1-18-8-3-2-4-12(18)7-9-19-14-6-5-11(15(17)20)10-13(14)16/h5-6,10,12H,2-4,7-9H2,1H3,(H2,17,20)
InChIKeyDWGUYTUMLGBLMX-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds5

About 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide

3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide (PubChem CID 107912273) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide
PubChem CID107912273
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCCCC1CCOc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H21FN2OS/c1-18-8-3-2-4-12(18)7-9-19-14-6-5-11(15(17)20)10-13(14)16/h5-6,10,12H,2-4,7-9H2,1H3,(H2,17,20)
InChIKeyDWGUYTUMLGBLMX-UHFFFAOYSA-N
XLogP2.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N'-hydroxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarboximidamide
CID 107912481
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 82805149
1-[3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]-N-methylethanamine
CID 107911160
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
2-[3-bromo-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanamine
CID 107913194
3-amino-N-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzamide
CID 82999437
1-methyl-2-[2-[4-methyl-2-[[5-methyl-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]phenoxy]ethyl]piperidine
CID 20738685

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide (CID 107912273) is 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide is CN1CCCCC1CCOc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide?
The InChIKey is DWGUYTUMLGBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-18-8-3-2-4-12(18)7-9-19-14-6-5-11(15(17)20)10-13(14)16/h5-6,10,12H,2-4,7-9H2,1H3,(H2,17,20).
What are the key properties of 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide?
3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107912273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).