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

C12H14F3NS — CID 87543876

IUPAC3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)(C)c1cc(C(N)=S)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NS/c1-11(2,3)8-4-7(10(16)17)5-9(6-8)12(13,14)15/h4-6H,1-3H3,(H2,16,17)
InChIKeyHYBISBVNYQEUSC-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.64
Rot. Bonds1

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

3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 87543876) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID87543876
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)(C)c1cc(C(N)=S)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NS/c1-11(2,3)8-4-7(10(16)17)5-9(6-8)12(13,14)15/h4-6H,1-3H3,(H2,16,17)
InChIKeyHYBISBVNYQEUSC-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide (CID 87543876) is 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide is CC(C)(C)c1cc(C(N)=S)cc(C(F)(F)F)c1.
What is the InChIKey of 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is HYBISBVNYQEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-11(2,3)8-4-7(10(16)17)5-9(6-8)12(13,14)15/h4-6H,1-3H3,(H2,16,17).
What are the key properties of 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide?
3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 261.31 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 87543876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).