1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione

C12H21N3O3S3 — CID 22556259

IUPAC1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCS)c(=O)n(CCCS)c(=O)n1CCCS
InChIInChI=1S/C12H21N3O3S3/c16-10-13(4-1-7-19)11(17)15(6-3-9-21)12(18)14(10)5-2-8-20/h19-21H,1-9H2
InChIKeyHNHFTARXTMQRCF-UHFFFAOYSA-N
MW351.52 g/mol
LogP0.13
Rot. Bonds9

About 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 22556259) has the molecular formula C12H21N3O3S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID22556259
Molecular FormulaC12H21N3O3S3
Molecular Weight351.52 g/mol
Exact Mass351.07
IUPAC Name1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCS)c(=O)n(CCCS)c(=O)n1CCCS
InChIInChI=1S/C12H21N3O3S3/c16-10-13(4-1-7-19)11(17)15(6-3-9-21)12(18)14(10)5-2-8-20/h19-21H,1-9H2
InChIKeyHNHFTARXTMQRCF-UHFFFAOYSA-N
XLogP0.13
TPSA66.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-Bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
CID 72716059
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-mercaptoethyl)-
CID 22556293
1,3,5-Tris[3-(trifluoro-lambda4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 170264444
Dimethyl 2-mercaptoethyl isocyanurate
CID 15414724
3-[2,4,6-Trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial
CID 18699107
1-(3-Sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 19079993
1-(Sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 21337093
1,3,5-Tris(2-methyl-3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 54062342
1,3,5-Tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 59141586
1,3,5-Tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 59141603
6-Methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione
CID 88863834
6-Methylidene-1,3,5-tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4-dione
CID 88863841

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 22556259) is 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCS)c(=O)n(CCCS)c(=O)n1CCCS.
What is the InChIKey of 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HNHFTARXTMQRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S3/c16-10-13(4-1-7-19)11(17)15(6-3-9-21)12(18)14(10)5-2-8-20/h19-21H,1-9H2.
What are the key properties of 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 351.52 g/mol, XLogP of 0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22556259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).