5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H17N3O3S — CID 7012012

IUPAC5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCOC)C(=O)NC1=S
InChIInChI=1S/C12H17N3O3S/c1-3-6-15-11(17)9(10(16)14-12(15)19)8-13-5-4-7-18-2/h3,8-9H,1,4-7H2,2H3,(H,14,16,19)/b13-8+
InChIKeyDXNQEIDIWUHEKG-MDWZMJQESA-N
MW283.35 g/mol
LogP0.14
Rot. Bonds7

About 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7012012) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7012012
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCOC)C(=O)NC1=S
InChIInChI=1S/C12H17N3O3S/c1-3-6-15-11(17)9(10(16)14-12(15)19)8-13-5-4-7-18-2/h3,8-9H,1,4-7H2,2H3,(H,14,16,19)/b13-8+
InChIKeyDXNQEIDIWUHEKG-MDWZMJQESA-N
XLogP0.14
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7012012) is 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CCCOC)C(=O)NC1=S.
What is the InChIKey of 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DXNQEIDIWUHEKG-MDWZMJQESA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-6-15-11(17)9(10(16)14-12(15)19)8-13-5-4-7-18-2/h3,8-9H,1,4-7H2,2H3,(H,14,16,19)/b13-8+.
What are the key properties of 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 283.35 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7012012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).