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

C10H14N4O2S — CID 944228

IUPAC5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1CCN(C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C10H14N4O2S/c1-13-2-4-14(5-3-13)6-7-8(15)11-10(17)12-9(7)16/h6H,2-5H2,1H3,(H2,11,12,15,16,17)
InChIKeyWBEVPUYUBGRDGT-UHFFFAOYSA-N
MW254.31 g/mol
LogP-1.35
Rot. Bonds1

About 5-[(4-methylpiperazin-1-yl)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 944228) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID944228
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1CCN(C=C2C(=O)NC(=S)NC2=O)CC1
InChIInChI=1S/C10H14N4O2S/c1-13-2-4-14(5-3-13)6-7-8(15)11-10(17)12-9(7)16/h6H,2-5H2,1H3,(H2,11,12,15,16,17)
InChIKeyWBEVPUYUBGRDGT-UHFFFAOYSA-N
XLogP-1.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 944228) is 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1CCN(C=C2C(=O)NC(=S)NC2=O)CC1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WBEVPUYUBGRDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-13-2-4-14(5-3-13)6-7-8(15)11-10(17)12-9(7)16/h6H,2-5H2,1H3,(H2,11,12,15,16,17).
What are the key properties of 5-[(4-methylpiperazin-1-yl)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 254.31 g/mol, XLogP of -1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 944228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).