5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide

C13H19FN2O2S — CID 63293236

IUPAC5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
SMILESCOCC(O)CN(C)Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H19FN2O2S/c1-16(7-11(17)8-18-2)6-9-3-4-10(14)5-12(9)13(15)19/h3-5,11,17H,6-8H2,1-2H3,(H2,15,19)
InChIKeyPVDWEHBHOAICFE-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.90
Rot. Bonds7

About 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide

5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide (PubChem CID 63293236) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
PubChem CID63293236
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
SMILESCOCC(O)CN(C)Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H19FN2O2S/c1-16(7-11(17)8-18-2)6-9-3-4-10(14)5-12(9)13(15)19/h3-5,11,17H,6-8H2,1-2H3,(H2,15,19)
InChIKeyPVDWEHBHOAICFE-UHFFFAOYSA-N
XLogP0.90
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide 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

4-fluoro-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzamide
CID 62015149
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone
CID 62029375
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 114949509
(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
CID 100857627
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811
1-methoxy-3-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propan-2-ol
CID 111118115
1-[(2,4-difluorophenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 134001793

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide (CID 63293236) is 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide is COCC(O)CN(C)Cc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide?
The InChIKey is PVDWEHBHOAICFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-16(7-11(17)8-18-2)6-9-3-4-10(14)5-12(9)13(15)19/h3-5,11,17H,6-8H2,1-2H3,(H2,15,19).
What are the key properties of 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide?
5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide has a molecular weight of 286.37 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 63293236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).