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

C15H18ClN4O2S+ — CID 7048954

IUPAC2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](C)CC/N=C/C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClN4O2S/c1-19(2)8-7-17-9-12-13(21)18-15(23)20(14(12)22)11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,18,21,23)/p+1/b17-9+
InChIKeyGONSVLFPWUUHNO-RQZCQDPDSA-O
MW353.86 g/mol
LogP-0.08
Rot. Bonds5

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

2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (PubChem CID 7048954) has the molecular formula C15H18ClN4O2S+ and a molecular weight of 353.86 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
PubChem CID7048954
Molecular FormulaC15H18ClN4O2S+
Molecular Weight353.86 g/mol
Exact Mass353.08
IUPAC Name2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](C)CC/N=C/C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClN4O2S/c1-19(2)8-7-17-9-12-13(21)18-15(23)20(14(12)22)11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,18,21,23)/p+1/b17-9+
InChIKeyGONSVLFPWUUHNO-RQZCQDPDSA-O
XLogP-0.08
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (CID 7048954) is 2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-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(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The InChIKey is GONSVLFPWUUHNO-RQZCQDPDSA-O. The full InChI is InChI=1S/C15H17ClN4O2S/c1-19(2)8-7-17-9-12-13(21)18-15(23)20(14(12)22)11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,18,21,23)/p+1/b17-9+.
What are the key properties of 2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium has a molecular weight of 353.86 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7048954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).