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

C13H23N3O3S2 — CID 89298028

IUPAC1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(C(S)CC)c(=O)n(C(S)CC)c1=O
InChIInChI=1S/C13H23N3O3S2/c1-4-7-8-14-11(17)15(9(20)5-2)13(19)16(12(14)18)10(21)6-3/h9-10,20-21H,4-8H2,1-3H3
InChIKeyHEHDQGIQWMQNOT-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.65
Rot. Bonds7

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

1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 89298028) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID89298028
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC Name1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(C(S)CC)c(=O)n(C(S)CC)c1=O
InChIInChI=1S/C13H23N3O3S2/c1-4-7-8-14-11(17)15(9(20)5-2)13(19)16(12(14)18)10(21)6-3/h9-10,20-21H,4-8H2,1-3H3
InChIKeyHEHDQGIQWMQNOT-UHFFFAOYSA-N
XLogP1.65
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 22556259
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-(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-sulfanylbutyl)-1,3,5-triazinane-2,4-dione
CID 88863841
1-Propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 88895546
1-Methyl-3-(1-sulfanylbutyl)-1,3-diazinan-2-one
CID 89090002

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 89298028) is 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is CCCCn1c(=O)n(C(S)CC)c(=O)n(C(S)CC)c1=O.
What is the InChIKey of 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HEHDQGIQWMQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S2/c1-4-7-8-14-11(17)15(9(20)5-2)13(19)16(12(14)18)10(21)6-3/h9-10,20-21H,4-8H2,1-3H3.
What are the key properties of 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 333.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 89298028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).