1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione

C24H40N6O6S5 — CID 90142500

IUPAC1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(CCCS)c(=O)n(CCCS)c2=O)c(=O)n1CCCS
InChIInChI=1S/C24H40N6O6S5/c31-19-25(7-1-13-37)21(33)29(22(34)26(19)8-2-14-38)11-5-17-41-18-6-12-30-23(35)27(9-3-15-39)20(32)28(24(30)36)10-4-16-40/h37-40H,1-18H2
InChIKeyWAAOEBLNUSNPAV-UHFFFAOYSA-N
MW668.95 g/mol
LogP0.15
Rot. Bonds20

About 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 90142500) has the molecular formula C24H40N6O6S5 and a molecular weight of 668.95 g/mol. Its IUPAC name is 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID90142500
Molecular FormulaC24H40N6O6S5
Molecular Weight668.95 g/mol
Exact Mass668.16
IUPAC Name1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(CCCS)c(=O)n(CCCS)c2=O)c(=O)n1CCCS
InChIInChI=1S/C24H40N6O6S5/c31-19-25(7-1-13-37)21(33)29(22(34)26(19)8-2-14-38)11-5-17-41-18-6-12-30-23(35)27(9-3-15-39)20(32)28(24(30)36)10-4-16-40/h37-40H,1-18H2
InChIKeyWAAOEBLNUSNPAV-UHFFFAOYSA-N
XLogP0.15
TPSA132.00 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.95
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione (CID 90142500) is 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(CCCS)c(=O)n(CCCS)c2=O)c(=O)n1CCCS.
What is the InChIKey of 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WAAOEBLNUSNPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O6S5/c31-19-25(7-1-13-37)21(33)29(22(34)26(19)8-2-14-38)11-5-17-41-18-6-12-30-23(35)27(9-3-15-39)20(32)28(24(30)36)10-4-16-40/h37-40H,1-18H2.
What are the key properties of 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 668.95 g/mol, XLogP of 0.15, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90142500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).