3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione

C16H14N2S3 — CID 18531647

IUPAC3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C16H14N2S3/c19-16-18(11-13-7-3-1-4-8-13)17-15(21-16)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyWYDWSDRVVQXIBG-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.01
Rot. Bonds5

About 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione

3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione (PubChem CID 18531647) has the molecular formula C16H14N2S3 and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione
PubChem CID18531647
Molecular FormulaC16H14N2S3
Molecular Weight330.50 g/mol
Exact Mass330.03
IUPAC Name3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C16H14N2S3/c19-16-18(11-13-7-3-1-4-8-13)17-15(21-16)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyWYDWSDRVVQXIBG-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione (CID 18531647) is 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione is S=c1sc(SCc2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione?
The InChIKey is WYDWSDRVVQXIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S3/c19-16-18(11-13-7-3-1-4-8-13)17-15(21-16)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione?
3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione has a molecular weight of 330.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-benzylsulfanyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18531647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).