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

C14H21N3O2S — CID 7029602

IUPAC5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCC(C)C)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S/c1-4-8-17-13(19)11(12(18)16-14(17)20)9-15-7-5-6-10(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,18,20)/b15-9+
InChIKeyKXUGRKMAZZUQLI-OQLLNIDSSA-N
MW295.41 g/mol
LogP1.54
Rot. Bonds7

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

5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7029602) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7029602
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCC(C)C)C(=O)NC1=S
InChIInChI=1S/C14H21N3O2S/c1-4-8-17-13(19)11(12(18)16-14(17)20)9-15-7-5-6-10(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,18,20)/b15-9+
InChIKeyKXUGRKMAZZUQLI-OQLLNIDSSA-N
XLogP1.54
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7029602) is 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CCCC(C)C)C(=O)NC1=S.
What is the InChIKey of 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KXUGRKMAZZUQLI-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-8-17-13(19)11(12(18)16-14(17)20)9-15-7-5-6-10(2)3/h4,9-11H,1,5-8H2,2-3H3,(H,16,18,20)/b15-9+.
What are the key properties of 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 295.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7029602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).