3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one

C10H10N2OS — CID 137224948

IUPAC3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(CCc2ccccc2)ns1
InChIInChI=1S/C10H10N2OS/c13-10-11-9(12-14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13)
InChIKeyPDBUUBLEHVGIOZ-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.62
Rot. Bonds3

About 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one

3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one (PubChem CID 137224948) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one
PubChem CID137224948
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(CCc2ccccc2)ns1
InChIInChI=1S/C10H10N2OS/c13-10-11-9(12-14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13)
InChIKeyPDBUUBLEHVGIOZ-UHFFFAOYSA-N
XLogP1.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzyl-1,2,4-oxadiazol-5(2H)-one
CID 135677617
3-(4-Methylphenyl)-5-oxo-4,5-dihydro-1,2,4-thiadiazole
CID 135697429
3-(2-methylphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135504048
3-(2-phenylethyl)-2H-1,2,4-oxadiazole-5-thione
CID 62956691
3-Phenethyl-1,2,4-oxadiazol-5(4H)-one
CID 136117028
3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one
CID 162669121
3-[fluoro(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one
CID 137303591
3-[(2,6-difluoro-4-phenylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one
CID 176337588
3-[4-(4-fluorophenyl)butyl]-4H-1,2,4-oxadiazol-5-one
CID 176861230
3-[2-amino-1-(4-fluorophenyl)-2-methylpropyl]-4H-1,2,4-thiadiazol-5-one
CID 178139644
6-benzyl-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 20486539
5-Benzyl-1,2,4-thiadiazol-3(2H)-one
CID 21387506

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one (CID 137224948) is 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one is O=c1[nH]c(CCc2ccccc2)ns1.
What is the InChIKey of 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one?
The InChIKey is PDBUUBLEHVGIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c13-10-11-9(12-14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13).
What are the key properties of 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one?
3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one has a molecular weight of 206.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 137224948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).