2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole

C28H22N2S3 — CID 4020982

IUPAC2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
SMILESc1ccc(C(Sc2nnc(SC(c3ccccc3)c3ccccc3)s2)c2ccccc2)cc1
InChIInChI=1S/C28H22N2S3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)31-27-29-30-28(33-27)32-26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25-26H
InChIKeyHKUYFQKQDXBMJN-UHFFFAOYSA-N
MW482.70 g/mol
LogP8.30
Rot. Bonds8

About 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole

2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole (PubChem CID 4020982) has the molecular formula C28H22N2S3 and a molecular weight of 482.70 g/mol. Its IUPAC name is 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
PubChem CID4020982
Molecular FormulaC28H22N2S3
Molecular Weight482.70 g/mol
Exact Mass482.09
IUPAC Name2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
SMILESc1ccc(C(Sc2nnc(SC(c3ccccc3)c3ccccc3)s2)c2ccccc2)cc1
InChIInChI=1S/C28H22N2S3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)31-27-29-30-28(33-27)32-26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25-26H
InChIKeyHKUYFQKQDXBMJN-UHFFFAOYSA-N
XLogP8.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole (CID 4020982) is 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole is c1ccc(C(Sc2nnc(SC(c3ccccc3)c3ccccc3)s2)c2ccccc2)cc1.
What is the InChIKey of 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is HKUYFQKQDXBMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2S3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)31-27-29-30-28(33-27)32-26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25-26H.
What are the key properties of 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole?
2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 482.70 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 4020982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).