4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide

C11H8F3N3S3 — CID 135153508

IUPAC4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3S3/c1-6-9(20-17-16-6)10(18)15-7-2-4-8(5-3-7)19-11(12,13)14/h2-5H,1H3,(H,15,18)
InChIKeyAOLAWLNRLSPIFY-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.25
Rot. Bonds3

About 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide

4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 135153508) has the molecular formula C11H8F3N3S3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID135153508
Molecular FormulaC11H8F3N3S3
Molecular Weight335.40 g/mol
Exact Mass334.98
IUPAC Name4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3S3/c1-6-9(20-17-16-6)10(18)15-7-2-4-8(5-3-7)19-11(12,13)14/h2-5H,1H3,(H,15,18)
InChIKeyAOLAWLNRLSPIFY-UHFFFAOYSA-N
XLogP4.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide (CID 135153508) is 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide is Cc1nnsc1C(=S)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is AOLAWLNRLSPIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S3/c1-6-9(20-17-16-6)10(18)15-7-2-4-8(5-3-7)19-11(12,13)14/h2-5H,1H3,(H,15,18).
What are the key properties of 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 335.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).