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

C13H21N3O3S — CID 166779765

IUPAC1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)[nH]c(=O)n(CCCSCCCC)c1=O
InChIInChI=1S/C13H21N3O3S/c1-3-5-9-20-10-6-8-16-12(18)14-11(17)15(7-4-2)13(16)19/h4H,2-3,5-10H2,1H3,(H,14,17,18)
InChIKeyLYALLLBMKUWNPA-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.81
Rot. Bonds9

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

1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 166779765) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID166779765
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)[nH]c(=O)n(CCCSCCCC)c1=O
InChIInChI=1S/C13H21N3O3S/c1-3-5-9-20-10-6-8-16-12(18)14-11(17)15(7-4-2)13(16)19/h4H,2-3,5-10H2,1H3,(H,14,17,18)
InChIKeyLYALLLBMKUWNPA-UHFFFAOYSA-N
XLogP0.81
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-Prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 70586112
1-(3-Butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione
CID 144512335
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)-1,3,5-triazinane-2,4,6-trione
CID 153657244
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-Butylsulfanylpropyl)-3-prop-2-enyl-5-propyl-1,3,5-triazinane-2,4,6-trione
CID 161762188
3-methyl-N-prop-2-enylthiomorpholine-4-carboxamide
CID 130634830
1-(3-Methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 144591781
6-Hydroxy-1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4-dione
CID 145686474

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 166779765) is 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)[nH]c(=O)n(CCCSCCCC)c1=O.
What is the InChIKey of 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LYALLLBMKUWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-5-9-20-10-6-8-16-12(18)14-11(17)15(7-4-2)13(16)19/h4H,2-3,5-10H2,1H3,(H,14,17,18).
What are the key properties of 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 299.40 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 166779765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).