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

C18H16N2O3S2 — CID 3705921

IUPAC1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Sc2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1
InChIInChI=1S/C18H16N2O3S2/c1-11-4-7-13(8-5-11)25-15-9-6-12(23-15)10-14-16(21)19(2)18(24)20(3)17(14)22/h4-10H,1-3H3
InChIKeyMATJRXMODWQSDS-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.34
Rot. Bonds3

About 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3705921) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3705921
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Sc2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1
InChIInChI=1S/C18H16N2O3S2/c1-11-4-7-13(8-5-11)25-15-9-6-12(23-15)10-14-16(21)19(2)18(24)20(3)17(14)22/h4-10H,1-3H3
InChIKeyMATJRXMODWQSDS-UHFFFAOYSA-N
XLogP3.34
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3705921) is 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(Sc2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)o2)cc1.
What is the InChIKey of 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MATJRXMODWQSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-11-4-7-13(8-5-11)25-15-9-6-12(23-15)10-14-16(21)19(2)18(24)20(3)17(14)22/h4-10H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 372.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3705921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).