4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide

C13H19FN2S — CID 113295780

IUPAC4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCCCN(CC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-3-5-8-16(4-2)10-6-7-11(13(15)17)12(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeyRNBHEWZCKJLXJC-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.09
Rot. Bonds6

About 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide

4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 113295780) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID113295780
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCCCN(CC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-3-5-8-16(4-2)10-6-7-11(13(15)17)12(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H2,15,17)
InChIKeyRNBHEWZCKJLXJC-UHFFFAOYSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide (CID 113295780) is 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide is CCCCN(CC)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is RNBHEWZCKJLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-3-5-8-16(4-2)10-6-7-11(13(15)17)12(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H2,15,17).
What are the key properties of 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide?
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 113295780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).