2-(tert-butylamino)-5-fluorobenzenecarbothioamide

C11H15FN2S — CID 63672652

IUPAC2-(tert-butylamino)-5-fluorobenzenecarbothioamide
SMILESCC(C)(C)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H15FN2S/c1-11(2,3)14-9-5-4-7(12)6-8(9)10(13)15/h4-6,14H,1-3H3,(H2,13,15)
InChIKeyKUOJQRUACILPJU-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.67
Rot. Bonds2

About 2-(tert-butylamino)-5-fluorobenzenecarbothioamide

2-(tert-butylamino)-5-fluorobenzenecarbothioamide (PubChem CID 63672652) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(tert-butylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(tert-butylamino)-5-fluorobenzenecarbothioamide
PubChem CID63672652
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name2-(tert-butylamino)-5-fluorobenzenecarbothioamide
SMILESCC(C)(C)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H15FN2S/c1-11(2,3)14-9-5-4-7(12)6-8(9)10(13)15/h4-6,14H,1-3H3,(H2,13,15)
InChIKeyKUOJQRUACILPJU-UHFFFAOYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)benzenecarbothioamide
CID 28600889
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644909
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673035
5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(tert-butylamino)-5-fluorobenzenecarbothioamide (CID 63672652) is 2-(tert-butylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(tert-butylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(tert-butylamino)-5-fluorobenzenecarbothioamide is CC(C)(C)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-(tert-butylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is KUOJQRUACILPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-11(2,3)14-9-5-4-7(12)6-8(9)10(13)15/h4-6,14H,1-3H3,(H2,13,15).
What are the key properties of 2-(tert-butylamino)-5-fluorobenzenecarbothioamide?
2-(tert-butylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 226.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63672652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).