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

C12H17N3O3S — CID 15414730

IUPAC1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCS)c1=O
InChIInChI=1S/C12H17N3O3S/c1-3-6-13-10(16)14(7-4-2)12(18)15(11(13)17)8-5-9-19/h3-4,19H,1-2,5-9H2
InChIKeyQRYHHIRNZGBOHR-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.14
Rot. Bonds7

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

1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 15414730) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID15414730
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCS)c1=O
InChIInChI=1S/C12H17N3O3S/c1-3-6-13-10(16)14(7-4-2)12(18)15(11(13)17)8-5-9-19/h3-4,19H,1-2,5-9H2
InChIKeyQRYHHIRNZGBOHR-UHFFFAOYSA-N
XLogP-0.14
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 15414730) is 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCCS)c1=O.
What is the InChIKey of 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QRYHHIRNZGBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-6-13-10(16)14(7-4-2)12(18)15(11(13)17)8-5-9-19/h3-4,19H,1-2,5-9H2.
What are the key properties of 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 283.35 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 15414730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).