1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H17N3O3S — CID 51058691

IUPAC1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)o2)C(=O)N(C)C1=S
InChIInChI=1S/C18H17N3O3S/c1-19(12-7-5-4-6-8-12)15-10-9-13(24-15)11-14-16(22)20(2)18(25)21(3)17(14)23/h4-11H,1-3H3
InChIKeyARBRPQHYBFJSJM-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.65
Rot. Bonds3

About 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 51058691) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID51058691
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)o2)C(=O)N(C)C1=S
InChIInChI=1S/C18H17N3O3S/c1-19(12-7-5-4-6-8-12)15-10-9-13(24-15)11-14-16(22)20(2)18(25)21(3)17(14)23/h4-11H,1-3H3
InChIKeyARBRPQHYBFJSJM-UHFFFAOYSA-N
XLogP2.65
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.65
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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Related Compounds

1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate
CID 51058692
5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2180343
1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880443
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3705921
5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21208584
4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 154936250
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3897593
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
(3Z)-1-methyl-3-[(5-methylfuran-2-yl)methylidene]indol-2-one
CID 964149
(3E)-1-methyl-3-[(5-methylfuran-2-yl)methylidene]indol-2-one
CID 964148

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 51058691) is 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)o2)C(=O)N(C)C1=S.
What is the InChIKey of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ARBRPQHYBFJSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-19(12-7-5-4-6-8-12)15-10-9-13(24-15)11-14-16(22)20(2)18(25)21(3)17(14)23/h4-11H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 355.42 g/mol, XLogP of 2.65, 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-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 51058691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).