1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione

C6H11N3O2S — CID 21400258

IUPAC1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCN1C(=O)NC(C)(S)N(C)C1=O
InChIInChI=1S/C6H11N3O2S/c1-6(12)7-4(10)8(2)5(11)9(6)3/h12H,1-3H3,(H,7,10)
InChIKeyAOFDWTWKAQIDDY-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.30
Rot. Bonds

About 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione

1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione (PubChem CID 21400258) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione
PubChem CID21400258
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCN1C(=O)NC(C)(S)N(C)C1=O
InChIInChI=1S/C6H11N3O2S/c1-6(12)7-4(10)8(2)5(11)9(6)3/h12H,1-3H3,(H,7,10)
InChIKeyAOFDWTWKAQIDDY-UHFFFAOYSA-N
XLogP0.30
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione (CID 21400258) is 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione is CN1C(=O)NC(C)(S)N(C)C1=O.
What is the InChIKey of 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The InChIKey is AOFDWTWKAQIDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-6(12)7-4(10)8(2)5(11)9(6)3/h12H,1-3H3,(H,7,10).
What are the key properties of 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione has a molecular weight of 189.24 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 21400258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).