2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium

C19H27N4O4S+ — CID 6998243

IUPAC2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(c2cc(OC)ccc2OC)C1=O
InChIInChI=1S/C19H26N4O4S/c1-5-22(6-2)10-9-20-12-14-17(24)21-19(28)23(18(14)25)15-11-13(26-3)7-8-16(15)27-4/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,21,24,28)/p+1/b20-12+
InChIKeyJCEDRPGKXRUAPK-UDWIEESQSA-O
MW407.52 g/mol
LogP0.06
Rot. Bonds9

About 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium

2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium (PubChem CID 6998243) has the molecular formula C19H27N4O4S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
PubChem CID6998243
Molecular FormulaC19H27N4O4S+
Molecular Weight407.52 g/mol
Exact Mass407.17
IUPAC Name2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(c2cc(OC)ccc2OC)C1=O
InChIInChI=1S/C19H26N4O4S/c1-5-22(6-2)10-9-20-12-14-17(24)21-19(28)23(18(14)25)15-11-13(26-3)7-8-16(15)27-4/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,21,24,28)/p+1/b20-12+
InChIKeyJCEDRPGKXRUAPK-UDWIEESQSA-O
XLogP0.06
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium (CID 6998243) is 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(c2cc(OC)ccc2OC)C1=O.
What is the InChIKey of 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The InChIKey is JCEDRPGKXRUAPK-UDWIEESQSA-O. The full InChI is InChI=1S/C19H26N4O4S/c1-5-22(6-2)10-9-20-12-14-17(24)21-19(28)23(18(14)25)15-11-13(26-3)7-8-16(15)27-4/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,21,24,28)/p+1/b20-12+.
What are the key properties of 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium has a molecular weight of 407.52 g/mol, XLogP of 0.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 6998243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).