4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide

C18H14F3N3OS2 — CID 2804307

IUPAC4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccccc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3OS2/c1-11-16(27-24-23-11)17(25)22-14-7-2-3-8-15(14)26-10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyFRUFCEBOXBYIMB-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.41
Rot. Bonds5

About 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide

4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide (PubChem CID 2804307) has the molecular formula C18H14F3N3OS2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide
PubChem CID2804307
Molecular FormulaC18H14F3N3OS2
Molecular Weight409.46 g/mol
Exact Mass409.05
IUPAC Name4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccccc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3OS2/c1-11-16(27-24-23-11)17(25)22-14-7-2-3-8-15(14)26-10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyFRUFCEBOXBYIMB-UHFFFAOYSA-N
XLogP5.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide (CID 2804307) is 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccccc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide?
The InChIKey is FRUFCEBOXBYIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS2/c1-11-16(27-24-23-11)17(25)22-14-7-2-3-8-15(14)26-10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide?
4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 2804307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).