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

C14H21FN2OS — CID 107879260

IUPAC5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCCCN(CCO)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H21FN2OS/c1-2-3-6-17(7-8-18)10-11-4-5-13(15)12(9-11)14(16)19/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,16,19)
InChIKeyLEZFWIWLNZLIRM-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.05
Rot. Bonds8

About 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879260) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879260
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCCCN(CCO)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H21FN2OS/c1-2-3-6-17(7-8-18)10-11-4-5-13(15)12(9-11)14(16)19/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,16,19)
InChIKeyLEZFWIWLNZLIRM-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

5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 114012052
2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763758
2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 107879293
5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879261
5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297
2-[butyl-[(3,4-dichlorophenyl)methyl]amino]ethanol
CID 60689446
4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
CID 64765415
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-ethylbutan-1-amine
CID 114011928

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879260) is 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide is CCCCN(CCO)Cc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is LEZFWIWLNZLIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-2-3-6-17(7-8-18)10-11-4-5-13(15)12(9-11)14(16)19/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,16,19).
What are the key properties of 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[butyl(2-hydroxyethyl)amino]methyl]-2-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 5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).