1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C13H19N3O3S — CID 144591781

IUPAC1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCSC)c1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-14-11(17)15(8-5-2)13(19)16(12(14)18)9-6-10-20-3/h4-5H,1-2,6-10H2,3H3
InChIKeyFSQXXTNMSLKEKO-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.30
Rot. Bonds8

About 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 144591781) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID144591781
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCSC)c1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-14-11(17)15(8-5-2)13(19)16(12(14)18)9-6-10-20-3/h4-5H,1-2,6-10H2,3H3
InChIKeyFSQXXTNMSLKEKO-UHFFFAOYSA-N
XLogP0.30
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 15414730
1-(3-Prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 70586112
1,3-Bis(prop-2-enyl)-5-prop-2-enylsulfanyl-1,3,5-triazinane-2,4,6-trione
CID 88444691
1-(3-Methoxysulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 89888623
3-[2,4,6-Trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propylsulfanium
CID 144044453
Methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium
CID 144591780
3-[2-Hydroxy-4,6-dioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl-methylsulfanium
CID 145686473
1-(3-Butylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 153657245
3-Prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione
CID 159423231
1-[3-(2-Hydroxyethylsulfanyl)propyl]-3-prop-2-enyl-5-propyl-1,3,5-triazinane-2,4,6-trione
CID 161524038
1-(3-Butylsulfanylpropyl)-3-prop-2-enyl-5-propyl-1,3,5-triazinane-2,4,6-trione
CID 161762188
3-(3-Butyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propylsulfanium
CID 164026502

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 144591781) is 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCCSC)c1=O.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is FSQXXTNMSLKEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-7-14-11(17)15(8-5-2)13(19)16(12(14)18)9-6-10-20-3/h4-5H,1-2,6-10H2,3H3.
What are the key properties of 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 297.38 g/mol, XLogP of 0.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 144591781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).