5-ethylsulfanyl-1,3-diazinane-2,4,6-trione

C6H8N2O3S — CID 71331251

IUPAC5-ethylsulfanyl-1,3-diazinane-2,4,6-trione
SMILESCCSC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H8N2O3S/c1-2-12-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)
InChIKeyNUBCDTTWGKFUGB-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.53
Rot. Bonds2

About 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione

5-ethylsulfanyl-1,3-diazinane-2,4,6-trione (PubChem CID 71331251) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethylsulfanyl-1,3-diazinane-2,4,6-trione
PubChem CID71331251
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name5-ethylsulfanyl-1,3-diazinane-2,4,6-trione
SMILESCCSC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H8N2O3S/c1-2-12-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)
InChIKeyNUBCDTTWGKFUGB-UHFFFAOYSA-N
XLogP-0.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

barbituric acid, 5-(ethylthiomethyl)-5-methyl-, sodium salt
CID 23704127
barbituric acid, 5-(butylthiomethyl)-5-methyl-, sodium salt
CID 23716036
5-Mercaptobarbituric
CID 19789988
5-(Dimethyl-lambda4-sulfanylidene)-1,3-diazinane-2,4,6-trione
CID 21041310
5-Thiocyan-barbitursaure
CID 119096521
5-(Butylsulfanylmethyl)-5-methyl-1,3-diazinane-2,4,6-trione
CID 49239
5-(Ethylsulfanylmethyl)-5-methyl-1,3-diazinane-2,4,6-trione
CID 52184
5-Ethylsulfonyl-1,3-diazinane-2,4,6-trione
CID 20193369
5-Butylsulfonyl-1,3-diazinane-2,4,6-trione
CID 20193377
5-(Methanesulfonyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 20193378
S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate
CID 23468183
CID 70444090
CID 70444090

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione (CID 71331251) is 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione is CCSC1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NUBCDTTWGKFUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-2-12-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11).
What are the key properties of 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
5-ethylsulfanyl-1,3-diazinane-2,4,6-trione has a molecular weight of 188.21 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71331251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).