4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione

C12H12N2O2S — CID 56673933

IUPAC4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione
SMILESC=CCn1sc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H12N2O2S/c1-2-8-14-11(15)13(12(16)17-14)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyNDFCDLFFSZZLDR-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.31
Rot. Bonds4

About 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione

4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 56673933) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione
PubChem CID56673933
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione
SMILESC=CCn1sc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H12N2O2S/c1-2-8-14-11(15)13(12(16)17-14)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyNDFCDLFFSZZLDR-UHFFFAOYSA-N
XLogP1.31
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid
CID 129085024
4-benzyl-2-(2-phenylethyl)-1,2,4-thiadiazolidine-3,5-dione;methane
CID 157242048
4-benzyl-2-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione;methane
CID 159183792
2,4-bis[(4-methylphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70926295
4-benzyl-2-naphthalen-1-yl-1,2,4-thiadiazolidine-3,5-dione
CID 11313622
4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione
CID 171616643
2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one
CID 12896086
4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione
CID 175340207
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate
CID 175441844
4-benzyl-1,2,4-thiadiazolidine-3,5-dione
CID 22507205
4-benzyl-2-(2-tert-butyl-6-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione;methane
CID 160700679

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione (CID 56673933) is 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione is C=CCn1sc(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is NDFCDLFFSZZLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-8-14-11(15)13(12(16)17-14)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione?
4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 248.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 56673933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).