2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide

C13H19FN2S — CID 113295825

IUPAC2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-4-9(5-2)16(3)10-6-7-11(13(15)17)12(14)8-10/h6-9H,4-5H2,1-3H3,(H2,15,17)
InChIKeyCEGZUTTZXMAQTA-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.08
Rot. Bonds5

About 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide

2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide (PubChem CID 113295825) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
PubChem CID113295825
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-4-9(5-2)16(3)10-6-7-11(13(15)17)12(14)8-10/h6-9H,4-5H2,1-3H3,(H2,15,17)
InChIKeyCEGZUTTZXMAQTA-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.08
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

2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 115368138
2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
CID 115485310
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 115368148
2-amino-5-[methyl(pentan-3-yl)amino]benzamide
CID 55134579
2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 115368225
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide (CID 113295825) is 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide is CCC(CC)N(C)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
The InChIKey is CEGZUTTZXMAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-4-9(5-2)16(3)10-6-7-11(13(15)17)12(14)8-10/h6-9H,4-5H2,1-3H3,(H2,15,17).
What are the key properties of 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 113295825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).