1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione

C7H13N3O2S — CID 21400267

IUPAC1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCCN1C(=O)N(C)C(=O)NC1(C)S
InChIInChI=1S/C7H13N3O2S/c1-4-10-6(12)9(3)5(11)8-7(10,2)13/h13H,4H2,1-3H3,(H,8,11)
InChIKeyBWTLNOZKAKLMHJ-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.69
Rot. Bonds1

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

1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione (PubChem CID 21400267) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione
PubChem CID21400267
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCCN1C(=O)N(C)C(=O)NC1(C)S
InChIInChI=1S/C7H13N3O2S/c1-4-10-6(12)9(3)5(11)8-7(10,2)13/h13H,4H2,1-3H3,(H,8,11)
InChIKeyBWTLNOZKAKLMHJ-UHFFFAOYSA-N
XLogP0.69
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.69
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-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione (CID 21400267) is 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione is CCN1C(=O)N(C)C(=O)NC1(C)S.
What is the InChIKey of 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
The InChIKey is BWTLNOZKAKLMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-4-10-6(12)9(3)5(11)8-7(10,2)13/h13H,4H2,1-3H3,(H,8,11).
What are the key properties of 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione?
1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione has a molecular weight of 203.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,6-dimethyl-6-sulfanyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 21400267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).