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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Related Compounds

(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
CID 27153276
5-benzhydrylsulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 26027408
(2S)-2-[[5-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27765782
N-ethyl-5-[(S)-(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 35500116
1-(5-benzhydrylsulfanyl-1,3,4-thiadiazol-2-yl)-3-naphthalen-1-ylurea
CID 3612227
4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine
CID 47944469
N-cyclopropyl-5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 30079274
2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 54320433
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16601397
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine
CID 64650635
N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64648695
1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine
CID 115382840

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).