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

C15H23FN2S — CID 115368029

IUPAC4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C15H23FN2S/c1-4-11(5-2)10-18(6-3)12-7-8-13(15(17)19)14(16)9-12/h7-9,11H,4-6,10H2,1-3H3,(H2,17,19)
InChIKeyBJWNFMSWSINBQX-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.72
Rot. Bonds7

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

4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 115368029) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID115368029
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C15H23FN2S/c1-4-11(5-2)10-18(6-3)12-7-8-13(15(17)19)14(16)9-12/h7-9,11H,4-6,10H2,1-3H3,(H2,17,19)
InChIKeyBJWNFMSWSINBQX-UHFFFAOYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.72
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(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 115368138
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 61437567
2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
CID 107928650
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
1-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]ethanone
CID 104612406
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide (CID 115368029) is 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide is CCC(CC)CN(CC)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is BJWNFMSWSINBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-4-11(5-2)10-18(6-3)12-7-8-13(15(17)19)14(16)9-12/h7-9,11H,4-6,10H2,1-3H3,(H2,17,19).
What are the key properties of 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide?
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 282.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).