2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone

C11H11N3OS — CID 2487687

IUPAC2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone
SMILES[H]/N=c1\scnn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11N3OS/c1-8-2-4-9(5-3-8)10(15)6-14-11(12)16-7-13-14/h2-5,7,12H,6H2,1H3/b12-11-
InChIKeyQUTAZARUFNIFCK-QXMHVHEDSA-N
MW233.30 g/mol
LogP1.62
Rot. Bonds3

About 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone

2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone (PubChem CID 2487687) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone
PubChem CID2487687
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone
SMILES[H]/N=c1\scnn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H11N3OS/c1-8-2-4-9(5-3-8)10(15)6-14-11(12)16-7-13-14/h2-5,7,12H,6H2,1H3/b12-11-
InChIKeyQUTAZARUFNIFCK-QXMHVHEDSA-N
XLogP1.62
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone (CID 2487687) is 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone is [H]/N=c1\scnn1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is QUTAZARUFNIFCK-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-8-2-4-9(5-3-8)10(15)6-14-11(12)16-7-13-14/h2-5,7,12H,6H2,1H3/b12-11-.
What are the key properties of 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone?
2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 233.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2487687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).