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

C14H22N4O2S — CID 7048885

IUPAC5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCN(CC)CC)C(=O)NC1=S
InChIInChI=1S/C14H22N4O2S/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/b15-10+
InChIKeyBSOUAAIHAJBXBJ-XNTDXEJSSA-N
MW310.42 g/mol
LogP0.44
Rot. Bonds8

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

5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7048885) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7048885
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCN(CC)CC)C(=O)NC1=S
InChIInChI=1S/C14H22N4O2S/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/b15-10+
InChIKeyBSOUAAIHAJBXBJ-XNTDXEJSSA-N
XLogP0.44
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7048885) is 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CCN(CC)CC)C(=O)NC1=S.
What is the InChIKey of 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BSOUAAIHAJBXBJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/b15-10+.
What are the key properties of 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 310.42 g/mol, XLogP of 0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7048885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).