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

C13H19N4O2S+ — CID 8990395

IUPAC(5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\N2CC[NH+](C)CC2)C(=O)NC1=S
InChIInChI=1S/C13H18N4O2S/c1-3-4-17-12(19)10(11(18)14-13(17)20)9-16-7-5-15(2)6-8-16/h3,9H,1,4-8H2,2H3,(H,14,18,20)/p+1/b10-9-
InChIKeyRCZOXLOQEVQKBP-KTKRTIGZSA-O
MW295.39 g/mol
LogP-1.87
Rot. Bonds3

About (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 8990395) has the molecular formula C13H19N4O2S+ and a molecular weight of 295.39 g/mol. Its IUPAC name is (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID8990395
Molecular FormulaC13H19N4O2S+
Molecular Weight295.39 g/mol
Exact Mass295.12
IUPAC Name(5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\N2CC[NH+](C)CC2)C(=O)NC1=S
InChIInChI=1S/C13H18N4O2S/c1-3-4-17-12(19)10(11(18)14-13(17)20)9-16-7-5-15(2)6-8-16/h3,9H,1,4-8H2,2H3,(H,14,18,20)/p+1/b10-9-
InChIKeyRCZOXLOQEVQKBP-KTKRTIGZSA-O
XLogP-1.87
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 8990395) is (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\N2CC[NH+](C)CC2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RCZOXLOQEVQKBP-KTKRTIGZSA-O. The full InChI is InChI=1S/C13H18N4O2S/c1-3-4-17-12(19)10(11(18)14-13(17)20)9-16-7-5-15(2)6-8-16/h3,9H,1,4-8H2,2H3,(H,14,18,20)/p+1/b10-9-.
What are the key properties of (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 295.39 g/mol, XLogP of -1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylpiperazin-4-ium-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 8990395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).