3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide

C12H14F3NS2 — CID 59571500

IUPAC3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide
SMILESCC(C)(C)c1cc(SC(F)(F)F)cc(C(N)=S)c1
InChIInChI=1S/C12H14F3NS2/c1-11(2,3)8-4-7(10(16)17)5-9(6-8)18-12(13,14)15/h4-6H,1-3H3,(H2,16,17)
InChIKeyVEIJMEMVMUZNMJ-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.23
Rot. Bonds2

About 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide

3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide (PubChem CID 59571500) has the molecular formula C12H14F3NS2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide
PubChem CID59571500
Molecular FormulaC12H14F3NS2
Molecular Weight293.38 g/mol
Exact Mass293.05
IUPAC Name3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide
SMILESCC(C)(C)c1cc(SC(F)(F)F)cc(C(N)=S)c1
InChIInChI=1S/C12H14F3NS2/c1-11(2,3)8-4-7(10(16)17)5-9(6-8)18-12(13,14)15/h4-6H,1-3H3,(H2,16,17)
InChIKeyVEIJMEMVMUZNMJ-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide?
The IUPAC name of 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide (CID 59571500) is 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide.
What is the SMILES notation for 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide?
The canonical SMILES for 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide is CC(C)(C)c1cc(SC(F)(F)F)cc(C(N)=S)c1.
What is the InChIKey of 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide?
The InChIKey is VEIJMEMVMUZNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS2/c1-11(2,3)8-4-7(10(16)17)5-9(6-8)18-12(13,14)15/h4-6H,1-3H3,(H2,16,17).
What are the key properties of 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide?
3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide has a molecular weight of 293.38 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trifluoromethylsulfanyl)benzenecarbothioamide is sourced from PubChem (CID 59571500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).