4-(trifluoromethyl)benzenecarbothioamide

C8H6F3NS — CID 2734823

IUPAC4-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKeyIPRFNMJROWWFBH-UHFFFAOYSA-N
MW205.20 g/mol
LogP2.34
Rot. Bonds1

About 4-(trifluoromethyl)benzenecarbothioamide

4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 2734823) has the molecular formula C8H6F3NS and a molecular weight of 205.20 g/mol. Its IUPAC name is 4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(trifluoromethyl)benzenecarbothioamide
PubChem CID2734823
Molecular FormulaC8H6F3NS
Molecular Weight205.20 g/mol
Exact Mass205.02
IUPAC Name4-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKeyIPRFNMJROWWFBH-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(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 4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(trifluoromethyl)benzenecarbothioamide (CID 2734823) is 4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is IPRFNMJROWWFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13).
What are the key properties of 4-(trifluoromethyl)benzenecarbothioamide?
4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 205.20 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 2734823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).