1-propylsulfanyl-1,3-diazinane-2,4,6-trione

C7H10N2O3S — CID 154931700

IUPAC1-propylsulfanyl-1,3-diazinane-2,4,6-trione
SMILESCCCSN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C7H10N2O3S/c1-2-3-13-9-6(11)4-5(10)8-7(9)12/h2-4H2,1H3,(H,8,10,12)
InChIKeyJHCXQLTYNSNXIG-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.51
Rot. Bonds3

About 1-propylsulfanyl-1,3-diazinane-2,4,6-trione

1-propylsulfanyl-1,3-diazinane-2,4,6-trione (PubChem CID 154931700) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 1-propylsulfanyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-propylsulfanyl-1,3-diazinane-2,4,6-trione
PubChem CID154931700
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name1-propylsulfanyl-1,3-diazinane-2,4,6-trione
SMILESCCCSN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C7H10N2O3S/c1-2-3-13-9-6(11)4-5(10)8-7(9)12/h2-4H2,1H3,(H,8,10,12)
InChIKeyJHCXQLTYNSNXIG-UHFFFAOYSA-N
XLogP0.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-propylsulfanyl-1,3-diazinane-2,4,6-trione (CID 154931700) is 1-propylsulfanyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-propylsulfanyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-propylsulfanyl-1,3-diazinane-2,4,6-trione is CCCSN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-propylsulfanyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JHCXQLTYNSNXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-2-3-13-9-6(11)4-5(10)8-7(9)12/h2-4H2,1H3,(H,8,10,12).
What are the key properties of 1-propylsulfanyl-1,3-diazinane-2,4,6-trione?
1-propylsulfanyl-1,3-diazinane-2,4,6-trione has a molecular weight of 202.23 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 154931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).