4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide

C11H8F3N3S3 — CID 135153338

IUPAC4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide
SMILESCSc1ccc(NC(=S)c2snnc2C(F)F)c(F)c1
InChIInChI=1S/C11H8F3N3S3/c1-19-5-2-3-7(6(12)4-5)15-11(18)9-8(10(13)14)16-17-20-9/h2-4,10H,1H3,(H,15,18)
InChIKeyKPAMRTRQUVZKRK-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.12
Rot. Bonds4

About 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide

4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide (PubChem CID 135153338) has the molecular formula C11H8F3N3S3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide
PubChem CID135153338
Molecular FormulaC11H8F3N3S3
Molecular Weight335.40 g/mol
Exact Mass334.98
IUPAC Name4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide
SMILESCSc1ccc(NC(=S)c2snnc2C(F)F)c(F)c1
InChIInChI=1S/C11H8F3N3S3/c1-19-5-2-3-7(6(12)4-5)15-11(18)9-8(10(13)14)16-17-20-9/h2-4,10H,1H3,(H,15,18)
InChIKeyKPAMRTRQUVZKRK-UHFFFAOYSA-N
XLogP4.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide 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-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide (CID 135153338) is 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide is CSc1ccc(NC(=S)c2snnc2C(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
The InChIKey is KPAMRTRQUVZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S3/c1-19-5-2-3-7(6(12)4-5)15-11(18)9-8(10(13)14)16-17-20-9/h2-4,10H,1H3,(H,15,18).
What are the key properties of 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide has a molecular weight of 335.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(2-fluoro-4-methylsulfanylphenyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).