2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

C17H21N4O4S+ — CID 7546347

IUPAC2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](C)CC/N=C/C1C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H20N4O4S/c1-20(2)6-5-18-8-12-15(22)19-17(26)21(16(12)23)9-11-3-4-13-14(7-11)25-10-24-13/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,22,26)/p+1/b18-8+
InChIKeySVZHOPRNHDXCGY-QGMBQPNBSA-O
MW377.45 g/mol
LogP-1.01
Rot. Bonds6

About 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (PubChem CID 7546347) has the molecular formula C17H21N4O4S+ and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
PubChem CID7546347
Molecular FormulaC17H21N4O4S+
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC Name2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](C)CC/N=C/C1C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H20N4O4S/c1-20(2)6-5-18-8-12-15(22)19-17(26)21(16(12)23)9-11-3-4-13-14(7-11)25-10-24-13/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,22,26)/p+1/b18-8+
InChIKeySVZHOPRNHDXCGY-QGMBQPNBSA-O
XLogP-1.01
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
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-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955929
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190
1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474534
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
CID 7695966
1,3-benzodioxol-5-ylmethyl-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]azanium
CID 6955998
(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7474403
5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1474801
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (CID 7546347) is 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is C[NH+](C)CC/N=C/C1C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The InChIKey is SVZHOPRNHDXCGY-QGMBQPNBSA-O. The full InChI is InChI=1S/C17H20N4O4S/c1-20(2)6-5-18-8-12-15(22)19-17(26)21(16(12)23)9-11-3-4-13-14(7-11)25-10-24-13/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,19,22,26)/p+1/b18-8+.
What are the key properties of 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium has a molecular weight of 377.45 g/mol, XLogP of -1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7546347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).