5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H15N3O4S — CID 6955929

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)C1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O4S/c20-14-11(15(21)19(10-2-3-10)16(24)18-14)7-17-6-9-1-4-12-13(5-9)23-8-22-12/h1,4-5,7,10-11H,2-3,6,8H2,(H,18,20,24)/b17-7+
InChIKeyVABMZGAISNJELZ-REZTVBANSA-N
MW345.38 g/mol
LogP1.01
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6955929) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6955929
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)C1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O4S/c20-14-11(15(21)19(10-2-3-10)16(24)18-14)7-17-6-9-1-4-12-13(5-9)23-8-22-12/h1,4-5,7,10-11H,2-3,6,8H2,(H,18,20,24)/b17-7+
InChIKeyVABMZGAISNJELZ-REZTVBANSA-N
XLogP1.01
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
CID 7695966
2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7546347
(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7474403
(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461831
(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11900011
3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium
CID 7474343
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium
CID 6955998
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 1021626

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6955929) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CC2)C(=O)C1/C=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VABMZGAISNJELZ-REZTVBANSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-14-11(15(21)19(10-2-3-10)16(24)18-14)7-17-6-9-1-4-12-13(5-9)23-8-22-12/h1,4-5,7,10-11H,2-3,6,8H2,(H,18,20,24)/b17-7+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 345.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6955929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).