4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide

C13H19FN2OS — CID 64765415

IUPAC4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(CCO)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C13H19FN2OS/c1-2-5-16(6-7-17)9-10-8-11(14)3-4-12(10)13(15)18/h3-4,8,17H,2,5-7,9H2,1H3,(H2,15,18)
InChIKeyCEZUSCKXDINEGZ-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.66
Rot. Bonds7

About 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide

4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide (PubChem CID 64765415) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
PubChem CID64765415
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(CCO)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C13H19FN2OS/c1-2-5-16(6-7-17)9-10-8-11(14)3-4-12(10)13(15)18/h3-4,8,17H,2,5-7,9H2,1H3,(H2,15,18)
InChIKeyCEZUSCKXDINEGZ-UHFFFAOYSA-N
XLogP1.66
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763758
2-[(5-fluoro-2-methylphenyl)methyl-propylamino]ethanol
CID 115970191
2-[(2-chloro-5-fluorophenyl)methyl-propylamino]ethanol
CID 102609322
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583
2-[(4-fluorophenyl)methyl-propylamino]ethanol
CID 783658
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879260
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
4-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248
2-[[3-(aminomethyl)-2-fluorophenyl]methyl-propylamino]ethanol
CID 107113213
2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
CID 60967044
5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile
CID 111120315

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide (CID 64765415) is 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide is CCCN(CCO)Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide?
The InChIKey is CEZUSCKXDINEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-2-5-16(6-7-17)9-10-8-11(14)3-4-12(10)13(15)18/h3-4,8,17H,2,5-7,9H2,1H3,(H2,15,18).
What are the key properties of 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide?
4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide has a molecular weight of 270.37 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 64765415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).