N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide

C11H7F3N4OS2 — CID 65482803

IUPACN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2cnns2)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N4OS2/c12-11(13,14)7-3-5(1-2-6(7)9(15)20)17-10(19)8-4-16-18-21-8/h1-4H,(H2,15,20)(H,17,19)
InChIKeyMLGSAAUJHZFIOM-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.44
Rot. Bonds3

About N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide

N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide (PubChem CID 65482803) has the molecular formula C11H7F3N4OS2 and a molecular weight of 332.33 g/mol. Its IUPAC name is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
PubChem CID65482803
Molecular FormulaC11H7F3N4OS2
Molecular Weight332.33 g/mol
Exact Mass332.00
IUPAC NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2cnns2)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N4OS2/c12-11(13,14)7-3-5(1-2-6(7)9(15)20)17-10(19)8-4-16-18-21-8/h1-4H,(H2,15,20)(H,17,19)
InChIKeyMLGSAAUJHZFIOM-UHFFFAOYSA-N
XLogP2.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide 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 N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide (CID 65482803) is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide is NC(=S)c1ccc(NC(=O)c2cnns2)cc1C(F)(F)F.
What is the InChIKey of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The InChIKey is MLGSAAUJHZFIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4OS2/c12-11(13,14)7-3-5(1-2-6(7)9(15)20)17-10(19)8-4-16-18-21-8/h1-4H,(H2,15,20)(H,17,19).
What are the key properties of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide has a molecular weight of 332.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65482803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).