1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H23N3O2S — CID 1318356

IUPAC1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C19H23N3O2S/c1-13-11-15(22-9-5-4-6-10-22)8-7-14(13)12-16-17(23)20(2)19(25)21(3)18(16)24/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyGEGWCTDDFLTKFD-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.58
Rot. Bonds2

About 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1318356) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1318356
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C19H23N3O2S/c1-13-11-15(22-9-5-4-6-10-22)8-7-14(13)12-16-17(23)20(2)19(25)21(3)18(16)24/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyGEGWCTDDFLTKFD-UHFFFAOYSA-N
XLogP2.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1318356) is 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GEGWCTDDFLTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-11-15(22-9-5-4-6-10-22)8-7-14(13)12-16-17(23)20(2)19(25)21(3)18(16)24/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 357.48 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1318356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).