1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione

C11H19N3O3S — CID 144512335

IUPAC1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCSCCCn1c(=O)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C11H19N3O3S/c1-3-4-7-18-8-5-6-14-10(16)12-9(15)13(2)11(14)17/h3-8H2,1-2H3,(H,12,15,16)
InChIKeyZNFVDOBXGKUETJ-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.16
Rot. Bonds7

About 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione

1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 144512335) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID144512335
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCSCCCn1c(=O)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C11H19N3O3S/c1-3-4-7-18-8-5-6-14-10(16)12-9(15)13(2)11(14)17/h3-8H2,1-2H3,(H,12,15,16)
InChIKeyZNFVDOBXGKUETJ-UHFFFAOYSA-N
XLogP0.16
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione (CID 144512335) is 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione is CCCCSCCCn1c(=O)[nH]c(=O)n(C)c1=O.
What is the InChIKey of 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZNFVDOBXGKUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-3-4-7-18-8-5-6-14-10(16)12-9(15)13(2)11(14)17/h3-8H2,1-2H3,(H,12,15,16).
What are the key properties of 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione?
1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 273.36 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropyl)-3-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 144512335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).