5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione

C16H20N2O3S2 — CID 548425

IUPAC5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccccc2)C(=O)N(CSC)C(=O)N(CSC)C1=O
InChIInChI=1S/C16H20N2O3S2/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3
InChIKeyXVOKCQVRDWDTRD-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.77
Rot. Bonds6

About 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione

5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 548425) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID548425
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccccc2)C(=O)N(CSC)C(=O)N(CSC)C1=O
InChIInChI=1S/C16H20N2O3S2/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3
InChIKeyXVOKCQVRDWDTRD-UHFFFAOYSA-N
XLogP2.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione (CID 548425) is 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione is CCC1(c2ccccc2)C(=O)N(CSC)C(=O)N(CSC)C1=O.
What is the InChIKey of 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XVOKCQVRDWDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-4-16(12-8-6-5-7-9-12)13(19)17(10-22-2)15(21)18(11-23-3)14(16)20/h5-9H,4,10-11H2,1-3H3.
What are the key properties of 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione?
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 352.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 548425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).