5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H20N2O3S — CID 848085

IUPAC5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc2c(cc1C=C1C(=O)N(C)C(=S)N(C)C1=O)CCCC2
InChIInChI=1S/C18H20N2O3S/c1-19-16(21)14(17(22)20(2)18(19)24)9-13-8-11-6-4-5-7-12(11)10-15(13)23-3/h8-10H,4-7H2,1-3H3
InChIKeyMYYIPOBYXZANIN-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.17
Rot. Bonds2

About 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 848085) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID848085
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc2c(cc1C=C1C(=O)N(C)C(=S)N(C)C1=O)CCCC2
InChIInChI=1S/C18H20N2O3S/c1-19-16(21)14(17(22)20(2)18(19)24)9-13-8-11-6-4-5-7-12(11)10-15(13)23-3/h8-10H,4-7H2,1-3H3
InChIKeyMYYIPOBYXZANIN-UHFFFAOYSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-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-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 848085) is 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc2c(cc1C=C1C(=O)N(C)C(=S)N(C)C1=O)CCCC2.
What is the InChIKey of 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MYYIPOBYXZANIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-19-16(21)14(17(22)20(2)18(19)24)9-13-8-11-6-4-5-7-12(11)10-15(13)23-3/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 344.44 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 848085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).