5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H18N6O4S2 — CID 18526820

IUPAC5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1C(=O)NC(=S)NC1=O.CN1CCN(C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C10H14N4O2S.C5H4N2O2S/c1-13-2-4-14(5-3-13)6-7-8(15)11-10(17)12-9(7)16;1-2-3(8)6-5(10)7-4(2)9/h6H,2-5H2,1H3,(H2,11,12,15,16,17);1H2,(H2,6,7,8,9,10)
InChIKeyYIEDHIWCCMBVMS-UHFFFAOYSA-N
MW410.48 g/mol
LogP-2.28
Rot. Bonds1

About 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 18526820) has the molecular formula C15H18N6O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID18526820
Molecular FormulaC15H18N6O4S2
Molecular Weight410.48 g/mol
Exact Mass410.08
IUPAC Name5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1C(=O)NC(=S)NC1=O.CN1CCN(C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C10H14N4O2S.C5H4N2O2S/c1-13-2-4-14(5-3-13)6-7-8(15)11-10(17)12-9(7)16;1-2-3(8)6-5(10)7-4(2)9/h6H,2-5H2,1H3,(H2,11,12,15,16,17);1H2,(H2,6,7,8,9,10)
InChIKeyYIEDHIWCCMBVMS-UHFFFAOYSA-N
XLogP-2.28
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 18526820) is 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=C1C(=O)NC(=S)NC1=O.CN1CCN(C=C2C(=O)NC(=S)NC2=O)CC1.
What is the InChIKey of 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YIEDHIWCCMBVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S.C5H4N2O2S/c1-13-2-4-14(5-3-13)6-7-8(15)11-10(17)12-9(7)16;1-2-3(8)6-5(10)7-4(2)9/h6H,2-5H2,1H3,(H2,11,12,15,16,17);1H2,(H2,6,7,8,9,10).
What are the key properties of 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 410.48 g/mol, XLogP of -2.28, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 18526820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).