1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium

C13H12N3O4S+ — CID 6955998

IUPAC1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1NC(=S)NC(=O)C1/C=[NH+]/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4S/c17-11-8(12(18)16-13(21)15-11)5-14-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,5,8H,4,6H2,(H2,15,16,17,18,21)/p+1/b14-5+
InChIKeyORNBLVKGAVVBIT-LHHJGKSTSA-O
MW306.32 g/mol
LogP-1.79
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium

1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium (PubChem CID 6955998) has the molecular formula C13H12N3O4S+ and a molecular weight of 306.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium
PubChem CID6955998
Molecular FormulaC13H12N3O4S+
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1NC(=S)NC(=O)C1/C=[NH+]/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O4S/c17-11-8(12(18)16-13(21)15-11)5-14-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,5,8H,4,6H2,(H2,15,16,17,18,21)/p+1/b14-5+
InChIKeyORNBLVKGAVVBIT-LHHJGKSTSA-O
XLogP-1.79
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955929
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7546347
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
CID 7695966
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]piperidine-2,6-dione
CID 130431885
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium (CID 6955998) is 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium is O=C1NC(=S)NC(=O)C1/C=[NH+]/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium?
The InChIKey is ORNBLVKGAVVBIT-LHHJGKSTSA-O. The full InChI is InChI=1S/C13H11N3O4S/c17-11-8(12(18)16-13(21)15-11)5-14-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,5,8H,4,6H2,(H2,15,16,17,18,21)/p+1/b14-5+.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium?
1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium has a molecular weight of 306.32 g/mol, XLogP of -1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium is sourced from PubChem (CID 6955998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).