1-butyl-3-(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

C25H42N6O6S4 — CID 90140938

IUPAC1-butyl-3-(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
SMILESCCCCn1c(=O)n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(CCCS)c(=O)n(CCCS)c2=O)c1=O
InChIInChI=1S/C25H42N6O6S4/c1-2-3-9-26-20(32)27(10-4-15-38)23(35)30(21(26)33)13-7-18-41-19-8-14-31-24(36)28(11-5-16-39)22(34)29(25(31)37)12-6-17-40/h38-40H,2-19H2,1H3
InChIKeyWCALYBCLQDJTQZ-UHFFFAOYSA-N
MW650.91 g/mol
LogP0.63
Rot. Bonds20

About 1-butyl-3-(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-butyl-3-(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 90140938) has the molecular formula C25H42N6O6S4 and a molecular weight of 650.91 g/mol. Its IUPAC name is 1-butyl-3-(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-butyl-3-(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 CID90140938
Molecular FormulaC25H42N6O6S4
Molecular Weight650.91 g/mol
Exact Mass650.20
IUPAC Name1-butyl-3-(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
SMILESCCCCn1c(=O)n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(CCCS)c(=O)n(CCCS)c2=O)c1=O
InChIInChI=1S/C25H42N6O6S4/c1-2-3-9-26-20(32)27(10-4-15-38)23(35)30(21(26)33)13-7-18-41-19-8-14-31-24(36)28(11-5-16-39)22(34)29(25(31)37)12-6-17-40/h38-40H,2-19H2,1H3
InChIKeyWCALYBCLQDJTQZ-UHFFFAOYSA-N
XLogP0.63
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(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 with MolForge

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Related Compounds

1-propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 88895546
1-(3-butylsulfanylpropyl)-3-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 166779765
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321
N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide
CID 144628562
9-pentylsulfanylnonane-1-thiol
CID 107766456
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
CID 155767075
2-butylsulfanylethanethiol
CID 3613970
2-[3-[3-[3-(carboxymethylsulfanyl)propyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]acetic acid;1-ethyl-3,5-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(3-sulfanylbutan-2-ylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione;1-ethyl-3,5-bis[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 167671651
1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
CID 160918747

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(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-butyl-3-(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 90140938) is 1-butyl-3-(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-butyl-3-(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-butyl-3-(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 CCCCn1c(=O)n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(CCCS)c(=O)n(CCCS)c2=O)c1=O.
What is the InChIKey of 1-butyl-3-(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 WCALYBCLQDJTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O6S4/c1-2-3-9-26-20(32)27(10-4-15-38)23(35)30(21(26)33)13-7-18-41-19-8-14-31-24(36)28(11-5-16-39)22(34)29(25(31)37)12-6-17-40/h38-40H,2-19H2,1H3.
What are the key properties of 1-butyl-3-(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-butyl-3-(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 650.91 g/mol, XLogP of 0.63, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(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 90140938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).