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

C13H19FN2S — CID 113295805

IUPAC4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCN(CC(C)C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-4-16(8-9(2)3)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyMNUJXMGXOSIDRN-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.94
Rot. Bonds5

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

4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 113295805) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID113295805
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCN(CC(C)C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-4-16(8-9(2)3)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyMNUJXMGXOSIDRN-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-(aminomethyl)-N-ethyl-3-fluoro-N-(2-methylpropyl)aniline
CID 115366683
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 115368138
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
4-[2-methoxyethyl(2-methylpropyl)amino]-2-methylbenzenecarbothioamide
CID 81276883

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide (CID 113295805) is 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide is CCN(CC(C)C)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is MNUJXMGXOSIDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-4-16(8-9(2)3)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H2,15,17).
What are the key properties of 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide?
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 113295805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).