3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial

C12H15N3O3S3 — CID 18699107

IUPAC3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial
SMILESO=c1n(CCC=S)c(=O)n(CCC=S)c(=O)n1CCC=S
InChIInChI=1S/C12H15N3O3S3/c16-10-13(4-1-7-19)11(17)15(6-3-9-21)12(18)14(10)5-2-8-20/h7-9H,1-6H2
InChIKeyGIHNEOXBSCMHTD-UHFFFAOYSA-N
MW345.47 g/mol
LogP0.34
Rot. Bonds9

About 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial

3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial (PubChem CID 18699107) has the molecular formula C12H15N3O3S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial.

Molecular Properties

Compound Name3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial
PubChem CID18699107
Molecular FormulaC12H15N3O3S3
Molecular Weight345.47 g/mol
Exact Mass345.03
IUPAC Name3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial
SMILESO=c1n(CCC=S)c(=O)n(CCC=S)c(=O)n1CCC=S
InChIInChI=1S/C12H15N3O3S3/c16-10-13(4-1-7-19)11(17)15(6-3-9-21)12(18)14(10)5-2-8-20/h7-9H,1-6H2
InChIKeyGIHNEOXBSCMHTD-UHFFFAOYSA-N
XLogP0.34
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial?
The IUPAC name of 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial (CID 18699107) is 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial.
What is the SMILES notation for 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial?
The canonical SMILES for 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial is O=c1n(CCC=S)c(=O)n(CCC=S)c(=O)n1CCC=S.
What is the InChIKey of 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial?
The InChIKey is GIHNEOXBSCMHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S3/c16-10-13(4-1-7-19)11(17)15(6-3-9-21)12(18)14(10)5-2-8-20/h7-9H,1-6H2.
What are the key properties of 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial?
3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial has a molecular weight of 345.47 g/mol, XLogP of 0.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,6-trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial is sourced from PubChem (CID 18699107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).