5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H24N4O4S2 — CID 23212271

IUPAC5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3/b10-9+
InChIKeyVJYNRXFXHKIGLT-MDZDMXLPSA-N
MW436.56 g/mol
LogP1.08
Rot. Bonds6

About 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 23212271) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID23212271
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Name5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3/b10-9+
InChIKeyVJYNRXFXHKIGLT-MDZDMXLPSA-N
XLogP1.08
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 23212271) is 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C/C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VJYNRXFXHKIGLT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3/b10-9+.
What are the key properties of 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 436.56 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 23212271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).