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

C20H32N6O6S3 — CID 90165536

IUPAC1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(C)c(=O)n(CCCS)c2=O)c1=O
InChIInChI=1S/C20H32N6O6S3/c1-21-15(27)23(7-3-11-33)19(31)25(17(21)29)9-5-13-35-14-6-10-26-18(30)22(2)16(28)24(20(26)32)8-4-12-34/h33-34H,3-14H2,1-2H3
InChIKeyJUEDEYIZAJFMDH-UHFFFAOYSA-N
MW548.71 g/mol
LogP-1.42
Rot. Bonds14

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

1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 90165536) has the molecular formula C20H32N6O6S3 and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID90165536
Molecular FormulaC20H32N6O6S3
Molecular Weight548.71 g/mol
Exact Mass548.15
IUPAC Name1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(C)c(=O)n(CCCS)c2=O)c1=O
InChIInChI=1S/C20H32N6O6S3/c1-21-15(27)23(7-3-11-33)19(31)25(17(21)29)9-5-13-35-14-6-10-26-18(30)22(2)16(28)24(20(26)32)8-4-12-34/h33-34H,3-14H2,1-2H3
InChIKeyJUEDEYIZAJFMDH-UHFFFAOYSA-N
XLogP-1.42
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 90165536) is 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CCCS)c(=O)n(CCCSCCCn2c(=O)n(C)c(=O)n(CCCS)c2=O)c1=O.
What is the InChIKey of 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JUEDEYIZAJFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O6S3/c1-21-15(27)23(7-3-11-33)19(31)25(17(21)29)9-5-13-35-14-6-10-26-18(30)22(2)16(28)24(20(26)32)8-4-12-34/h33-34H,3-14H2,1-2H3.
What are the key properties of 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 548.71 g/mol, XLogP of -1.42, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90165536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).