3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide

C13H19FN2O2S — CID 106310179

IUPAC3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNCCSCCCO)c(F)c1
InChIInChI=1S/C13H19FN2O2S/c14-12-8-10(13(15)18)2-3-11(12)9-16-4-7-19-6-1-5-17/h2-3,8,16-17H,1,4-7,9H2,(H2,15,18)
InChIKeyUOYMSADSJDUJQX-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.13
Rot. Bonds9

About 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide

3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide (PubChem CID 106310179) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide
PubChem CID106310179
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNCCSCCCO)c(F)c1
InChIInChI=1S/C13H19FN2O2S/c14-12-8-10(13(15)18)2-3-11(12)9-16-4-7-19-6-1-5-17/h2-3,8,16-17H,1,4-7,9H2,(H2,15,18)
InChIKeyUOYMSADSJDUJQX-UHFFFAOYSA-N
XLogP1.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide 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-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
CID 28583705
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide
CID 106309090
3-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzamide
CID 79357949
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
4-[(5-hydroxypentylamino)methyl]-3-methylbenzamide
CID 107317528
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113487487
3-fluoro-4-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]benzamide
CID 43567385
4-fluoro-3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 106309827
4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
CID 43566993
3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 43499793

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide?
The IUPAC name of 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide (CID 106310179) is 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide?
The canonical SMILES for 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide is NC(=O)c1ccc(CNCCSCCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide?
The InChIKey is UOYMSADSJDUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c14-12-8-10(13(15)18)2-3-11(12)9-16-4-7-19-6-1-5-17/h2-3,8,16-17H,1,4-7,9H2,(H2,15,18).
What are the key properties of 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide?
3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide has a molecular weight of 286.37 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide is sourced from PubChem (CID 106310179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).