4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide

C13H12F3N3S3 — CID 135153496

IUPAC4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
SMILESCC(C)c1nnsc1C(=S)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H12F3N3S3/c1-7(2)10-11(22-19-18-10)12(20)17-8-4-3-5-9(6-8)21-13(14,15)16/h3-7H,1-2H3,(H,17,20)
InChIKeyYUIFSVKAHUQWEX-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.06
Rot. Bonds4

About 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide

4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide (PubChem CID 135153496) has the molecular formula C13H12F3N3S3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
PubChem CID135153496
Molecular FormulaC13H12F3N3S3
Molecular Weight363.46 g/mol
Exact Mass363.01
IUPAC Name4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide
SMILESCC(C)c1nnsc1C(=S)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H12F3N3S3/c1-7(2)10-11(22-19-18-10)12(20)17-8-4-3-5-9(6-8)21-13(14,15)16/h3-7H,1-2H3,(H,17,20)
InChIKeyYUIFSVKAHUQWEX-UHFFFAOYSA-N
XLogP5.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.06
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-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
The IUPAC name of 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide (CID 135153496) is 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide.
What is the SMILES notation for 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
The canonical SMILES for 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide is CC(C)c1nnsc1C(=S)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
The InChIKey is YUIFSVKAHUQWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S3/c1-7(2)10-11(22-19-18-10)12(20)17-8-4-3-5-9(6-8)21-13(14,15)16/h3-7H,1-2H3,(H,17,20).
What are the key properties of 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide?
4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide has a molecular weight of 363.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[3-(trifluoromethylsulfanyl)phenyl]thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).