5-benzyl-1,2,4-thiadiazol-3-one

C9H8N2OS — CID 21387506

IUPAC5-benzyl-1,2,4-thiadiazol-3-one
SMILESO=c1nc(Cc2ccccc2)s[nH]1
InChIInChI=1S/C9H8N2OS/c12-9-10-8(13-11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyXTHRMPIXLOQNLT-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.42
Rot. Bonds2

About 5-benzyl-1,2,4-thiadiazol-3-one

5-benzyl-1,2,4-thiadiazol-3-one (PubChem CID 21387506) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-benzyl-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name5-benzyl-1,2,4-thiadiazol-3-one
PubChem CID21387506
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name5-benzyl-1,2,4-thiadiazol-3-one
SMILESO=c1nc(Cc2ccccc2)s[nH]1
InChIInChI=1S/C9H8N2OS/c12-9-10-8(13-11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyXTHRMPIXLOQNLT-UHFFFAOYSA-N
XLogP1.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,2,4-thiadiazol-3-one?
The IUPAC name of 5-benzyl-1,2,4-thiadiazol-3-one (CID 21387506) is 5-benzyl-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 5-benzyl-1,2,4-thiadiazol-3-one?
The canonical SMILES for 5-benzyl-1,2,4-thiadiazol-3-one is O=c1nc(Cc2ccccc2)s[nH]1.
What is the InChIKey of 5-benzyl-1,2,4-thiadiazol-3-one?
The InChIKey is XTHRMPIXLOQNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c12-9-10-8(13-11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 5-benzyl-1,2,4-thiadiazol-3-one?
5-benzyl-1,2,4-thiadiazol-3-one has a molecular weight of 192.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 21387506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).