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

C12H14N2OS — CID 13118310

IUPAC4-benzyl-2-propyl-1,2,5-thiadiazol-3-one
SMILESCCCn1snc(Cc2ccccc2)c1=O
InChIInChI=1S/C12H14N2OS/c1-2-8-14-12(15)11(13-16-14)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyAAQAEOBWNYIZMA-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.31
Rot. Bonds4

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

4-benzyl-2-propyl-1,2,5-thiadiazol-3-one (PubChem CID 13118310) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-propyl-1,2,5-thiadiazol-3-one
PubChem CID13118310
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-benzyl-2-propyl-1,2,5-thiadiazol-3-one
SMILESCCCn1snc(Cc2ccccc2)c1=O
InChIInChI=1S/C12H14N2OS/c1-2-8-14-12(15)11(13-16-14)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyAAQAEOBWNYIZMA-UHFFFAOYSA-N
XLogP2.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one?
The IUPAC name of 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one (CID 13118310) is 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one.
What is the SMILES notation for 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one?
The canonical SMILES for 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one is CCCn1snc(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one?
The InChIKey is AAQAEOBWNYIZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-8-14-12(15)11(13-16-14)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one?
4-benzyl-2-propyl-1,2,5-thiadiazol-3-one has a molecular weight of 234.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-propyl-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 13118310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).