(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H17N3O3S — CID 5421118

IUPAC(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)NC1=S
InChIInChI=1S/C15H17N3O3S/c1-17-14(20)11(13(19)16-15(17)22)9-10-5-6-12(21-10)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3,(H,16,19,22)/b11-9-
InChIKeyRJRRUVWMLXWMJO-LUAWRHEFSA-N
MW319.39 g/mol
LogP1.53
Rot. Bonds2

About (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5421118) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5421118
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)NC1=S
InChIInChI=1S/C15H17N3O3S/c1-17-14(20)11(13(19)16-15(17)22)9-10-5-6-12(21-10)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3,(H,16,19,22)/b11-9-
InChIKeyRJRRUVWMLXWMJO-LUAWRHEFSA-N
XLogP1.53
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5421118) is (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RJRRUVWMLXWMJO-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-17-14(20)11(13(19)16-15(17)22)9-10-5-6-12(21-10)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3,(H,16,19,22)/b11-9-.
What are the key properties of (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 319.39 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5421118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).