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

C22H24N2S3 — CID 20764906

IUPAC2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESC=Cc1ccc(CSc2nnc(SCc3ccc(C(C)CC)cc3)s2)cc1
InChIInChI=1S/C22H24N2S3/c1-4-16(3)20-12-10-19(11-13-20)15-26-22-24-23-21(27-22)25-14-18-8-6-17(5-2)7-9-18/h5-13,16H,2,4,14-15H2,1,3H3
InChIKeyCMMNOQKMFWMMOM-UHFFFAOYSA-N
MW412.65 g/mol
LogP7.28
Rot. Bonds9

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

2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 20764906) has the molecular formula C22H24N2S3 and a molecular weight of 412.65 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID20764906
Molecular FormulaC22H24N2S3
Molecular Weight412.65 g/mol
Exact Mass412.11
IUPAC Name2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESC=Cc1ccc(CSc2nnc(SCc3ccc(C(C)CC)cc3)s2)cc1
InChIInChI=1S/C22H24N2S3/c1-4-16(3)20-12-10-19(11-13-20)15-26-22-24-23-21(27-22)25-14-18-8-6-17(5-2)7-9-18/h5-13,16H,2,4,14-15H2,1,3H3
InChIKeyCMMNOQKMFWMMOM-UHFFFAOYSA-N
XLogP7.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 20764906) is 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole is C=Cc1ccc(CSc2nnc(SCc3ccc(C(C)CC)cc3)s2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is CMMNOQKMFWMMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S3/c1-4-16(3)20-12-10-19(11-13-20)15-26-22-24-23-21(27-22)25-14-18-8-6-17(5-2)7-9-18/h5-13,16H,2,4,14-15H2,1,3H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 412.65 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methylsulfanyl]-5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 20764906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).