5-[(Allylmercapto)methyl]-5-ethylbarbituric acid

C10H14N2O3S — CID 48572

About 5-[(Allylmercapto)methyl]-5-ethylbarbituric acid

5-[(Allylmercapto)methyl]-5-ethylbarbituric acid (PubChem CID 48572) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-ethyl-5-(prop-2-enylsulfanylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(Allylmercapto)methyl]-5-ethylbarbituric acid
• PubChem CID: 48572
• Molecular Formula: C10H14N2O3S
• Molecular Weight: 242.30 g/mol
• Exact Mass: 242.07
• IUPAC Name: 5-ethyl-5-(prop-2-enylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCC1(C(=O)NC(=O)NC1=O)CSCC=C
• InChIKey: RZQIQKCJXWIXCQ-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 101.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: 321

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.30
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}