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

C7H11N3O3S — CID 169121151

IUPAC1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(CCCS)c1=O
InChIInChI=1S/C7H11N3O3S/c1-9-5(11)8-6(12)10(7(9)13)3-2-4-14/h14H,2-4H2,1H3,(H,8,11,12)
InChIKeyCGUYOAVXLPNCOE-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.44
Rot. Bonds3

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

1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 169121151) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID169121151
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(CCCS)c1=O
InChIInChI=1S/C7H11N3O3S/c1-9-5(11)8-6(12)10(7(9)13)3-2-4-14/h14H,2-4H2,1H3,(H,8,11,12)
InChIKeyCGUYOAVXLPNCOE-UHFFFAOYSA-N
XLogP-1.44
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 169121151) is 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)[nH]c(=O)n(CCCS)c1=O.
What is the InChIKey of 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CGUYOAVXLPNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-9-5(11)8-6(12)10(7(9)13)3-2-4-14/h14H,2-4H2,1H3,(H,8,11,12).
What are the key properties of 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 217.25 g/mol, XLogP of -1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 169121151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).