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

C13H23N3O3S2 — CID 90140941

IUPAC1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O
InChIInChI=1S/C13H23N3O3S2/c1-2-3-6-14-11(17)15(7-4-9-20)13(19)16(12(14)18)8-5-10-21/h20-21H,2-10H2,1H3
InChIKeyINFWOTYRYFMFAD-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.61
Rot. Bonds9

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

1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 90140941) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID90140941
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC Name1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O
InChIInChI=1S/C13H23N3O3S2/c1-2-3-6-14-11(17)15(7-4-9-20)13(19)16(12(14)18)8-5-10-21/h20-21H,2-10H2,1H3
InChIKeyINFWOTYRYFMFAD-UHFFFAOYSA-N
XLogP0.61
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 90140941) is 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is CCCCn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O.
What is the InChIKey of 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is INFWOTYRYFMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S2/c1-2-3-6-14-11(17)15(7-4-9-20)13(19)16(12(14)18)8-5-10-21/h20-21H,2-10H2,1H3.
What are the key properties of 1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 333.48 g/mol, XLogP of 0.61, 9 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(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90140941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).