6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione

C9H17N3O3S — CID 139423450

IUPAC6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)N(S)C(O)N(C(C)C)C1=O
InChIInChI=1S/C9H17N3O3S/c1-5(2)10-7(13)11(6(3)4)9(15)12(16)8(10)14/h5-6,8,14,16H,1-4H3
InChIKeyLOPIRJVQVAZMGW-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.08
Rot. Bonds2

About 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione

6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione (PubChem CID 139423450) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione
PubChem CID139423450
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)N(S)C(O)N(C(C)C)C1=O
InChIInChI=1S/C9H17N3O3S/c1-5(2)10-7(13)11(6(3)4)9(15)12(16)8(10)14/h5-6,8,14,16H,1-4H3
InChIKeyLOPIRJVQVAZMGW-UHFFFAOYSA-N
XLogP1.08
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione (CID 139423450) is 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione is CC(C)N1C(=O)N(S)C(O)N(C(C)C)C1=O.
What is the InChIKey of 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione?
The InChIKey is LOPIRJVQVAZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-5(2)10-7(13)11(6(3)4)9(15)12(16)8(10)14/h5-6,8,14,16H,1-4H3.
What are the key properties of 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione?
6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione has a molecular weight of 247.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-di(propan-2-yl)-5-sulfanyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 139423450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).