2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole

C20H22N2S3 — CID 20764908

IUPAC2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCCC(C)c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C20H22N2S3/c1-3-15(2)18-11-9-17(10-12-18)14-24-20-22-21-19(25-20)23-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3
InChIKeyZEYFIFAZADTJBH-UHFFFAOYSA-N
MW386.61 g/mol
LogP6.64
Rot. Bonds8

About 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 20764908) has the molecular formula C20H22N2S3 and a molecular weight of 386.61 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID20764908
Molecular FormulaC20H22N2S3
Molecular Weight386.61 g/mol
Exact Mass386.09
IUPAC Name2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCCC(C)c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C20H22N2S3/c1-3-15(2)18-11-9-17(10-12-18)14-24-20-22-21-19(25-20)23-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3
InChIKeyZEYFIFAZADTJBH-UHFFFAOYSA-N
XLogP6.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 20764908) is 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole is CCC(C)c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is ZEYFIFAZADTJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S3/c1-3-15(2)18-11-9-17(10-12-18)14-24-20-22-21-19(25-20)23-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 386.61 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 20764908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).