4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide

C13H19FN2OS — CID 113468697

IUPAC4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(CCCO)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2OS/c1-2-16(6-3-7-17)9-11-5-4-10(13(15)18)8-12(11)14/h4-5,8,17H,2-3,6-7,9H2,1H3,(H2,15,18)
InChIKeyYTTAHSFNGKBGQG-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.66
Rot. Bonds7

About 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide

4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 113468697) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID113468697
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(CCCO)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H19FN2OS/c1-2-16(6-3-7-17)9-11-5-4-10(13(15)18)8-12(11)14/h4-5,8,17H,2-3,6-7,9H2,1H3,(H2,15,18)
InChIKeyYTTAHSFNGKBGQG-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

3-(N-Benzyl-N-methylamino)propan-1-ol
CID 79884
3-(((4-Fluorophenyl)methyl)amino)propan-1-ol
CID 4582402
1-((4-(Aminomethyl)phenyl)methyl)piperidin-4-ol
CID 16787052
2-[(3-Fluorobenzyl)(propyl)amino]ethanol
CID 783130
2-[(2-Fluorobenzyl)(propyl)amino]ethanol
CID 783351
2-[(4-Fluorobenzyl)(propyl)amino]ethanol
CID 783658
2-[[(2,5-Difluorophenyl)methyl-methylamino]methyl]-2-methylpropane-1,3-diol
CID 84590802
2-[[(2,4-Difluorophenyl)methyl-methylamino]methyl]-2-methylpropane-1,3-diol
CID 84590854
3-(Benzyl(methyl)amino)-2,2-difluoropropan-1-ol
CID 57709539
3-[Benzyl(methyl)amino]-2-fluoropropan-1-ol
CID 57709559
4-Amino-1-[(4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 59862636
3-[(4-Fluorophenyl)methyl-methylamino]propan-1-ol
CID 60674408

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide (CID 113468697) is 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide is CCN(CCCO)Cc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is YTTAHSFNGKBGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-2-16(6-3-7-17)9-11-5-4-10(13(15)18)8-12(11)14/h4-5,8,17H,2-3,6-7,9H2,1H3,(H2,15,18).
What are the key properties of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide 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-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 113468697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).