2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide

C14H21FN2OS — CID 64763758

IUPAC2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESCCCCN(CCO)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H21FN2OS/c1-2-3-6-17(7-8-18)10-11-9-12(15)4-5-13(11)14(16)19/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,16,19)
InChIKeyZHVVBDYWUJKLEZ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.05
Rot. Bonds8

About 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide

2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide (PubChem CID 64763758) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
PubChem CID64763758
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESCCCCN(CCO)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H21FN2OS/c1-2-3-6-17(7-8-18)10-11-9-12(15)4-5-13(11)14(16)19/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,16,19)
InChIKeyZHVVBDYWUJKLEZ-UHFFFAOYSA-N
XLogP2.05
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.05
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

4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
CID 64765415
5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879260
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583
2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
CID 60967044
2-[(5-fluoro-2-methylphenyl)methyl-propylamino]ethanol
CID 115970191
2-[(2-chloro-5-fluorophenyl)methyl-propylamino]ethanol
CID 102609322
5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile
CID 111120315
N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
CID 63389032
2-[[3-(aminomethyl)-2-fluorophenyl]methyl-butylamino]ethanol
CID 107113234
2-[butyl(2-hydroxyethyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 62050932
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide (CID 64763758) is 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide is CCCCN(CCO)Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is ZHVVBDYWUJKLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-2-3-6-17(7-8-18)10-11-9-12(15)4-5-13(11)14(16)19/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,16,19).
What are the key properties of 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 284.40 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 64763758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).