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

C10H13N3O2S — CID 7029534

IUPAC5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CC)C(=O)NC1=S
InChIInChI=1S/C10H13N3O2S/c1-3-5-13-9(15)7(6-11-4-2)8(14)12-10(13)16/h3,6-7H,1,4-5H2,2H3,(H,12,14,16)/b11-6+
InChIKeySNZLGIHZOQZQDH-IZZDOVSWSA-N
MW239.30 g/mol
LogP0.12
Rot. Bonds4

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

5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7029534) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7029534
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CC)C(=O)NC1=S
InChIInChI=1S/C10H13N3O2S/c1-3-5-13-9(15)7(6-11-4-2)8(14)12-10(13)16/h3,6-7H,1,4-5H2,2H3,(H,12,14,16)/b11-6+
InChIKeySNZLGIHZOQZQDH-IZZDOVSWSA-N
XLogP0.12
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7029534) is 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CC)C(=O)NC1=S.
What is the InChIKey of 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SNZLGIHZOQZQDH-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-5-13-9(15)7(6-11-4-2)8(14)12-10(13)16/h3,6-7H,1,4-5H2,2H3,(H,12,14,16)/b11-6+.
What are the key properties of 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 239.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7029534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).