3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione

C15H27N3O2S — CID 159423231

IUPAC3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione
SMILESC=CCN1C(=O)N(CCC)CN(CCCSCCC)C1=O
InChIInChI=1S/C15H27N3O2S/c1-4-8-16-13-17(10-7-12-21-11-6-3)15(20)18(9-5-2)14(16)19/h5H,2,4,6-13H2,1,3H3
InChIKeyLQAHFLDIIKGQOQ-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.23
Rot. Bonds10

About 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione

3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione (PubChem CID 159423231) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione
PubChem CID159423231
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione
SMILESC=CCN1C(=O)N(CCC)CN(CCCSCCC)C1=O
InChIInChI=1S/C15H27N3O2S/c1-4-8-16-13-17(10-7-12-21-11-6-3)15(20)18(9-5-2)14(16)19/h5H,2,4,6-13H2,1,3H3
InChIKeyLQAHFLDIIKGQOQ-UHFFFAOYSA-N
XLogP3.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
1-(3-Butylsulfanylpropyl)-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 144237074
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
1-[3-(2-Hydroxyethylsulfanyl)propyl]-3-prop-2-enyl-5-propyl-1,3,5-triazinane-2,4,6-trione
CID 161524038
1-(2-Hydroxyethyl)-3-prop-2-enyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 161722229
1-(3-Butylsulfanylpropyl)-3-(2-hydroxyethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 161722230

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione (CID 159423231) is 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione is C=CCN1C(=O)N(CCC)CN(CCCSCCC)C1=O.
What is the InChIKey of 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione?
The InChIKey is LQAHFLDIIKGQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-8-16-13-17(10-7-12-21-11-6-3)15(20)18(9-5-2)14(16)19/h5H,2,4,6-13H2,1,3H3.
What are the key properties of 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione?
3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione has a molecular weight of 313.47 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 159423231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).