bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride

C24H25ClN8O8S2 — CID 131717889

IUPACbis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
SMILESCl.NC(=S)NNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.NC(=S)NNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/2C12H12N4O4S.ClH/c2*13-12(21)15-14-8-3-1-7(2-4-8)11(19)20-16-9(17)5-6-10(16)18;/h2*1-4,14H,5-6H2,(H3,13,15,21);1H
InChIKeyRJSYGMBNJJRUHK-UHFFFAOYSA-N
MW653.10 g/mol
LogP0.56
Rot. Bonds8

About bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride

bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride (PubChem CID 131717889) has the molecular formula C24H25ClN8O8S2 and a molecular weight of 653.10 g/mol. Its IUPAC name is bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride.

Molecular Properties

Compound Namebis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
PubChem CID131717889
Molecular FormulaC24H25ClN8O8S2
Molecular Weight653.10 g/mol
Exact Mass652.09
IUPAC Namebis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
SMILESCl.NC(=S)NNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.NC(=S)NNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/2C12H12N4O4S.ClH/c2*13-12(21)15-14-8-3-1-7(2-4-8)11(19)20-16-9(17)5-6-10(16)18;/h2*1-4,14H,5-6H2,(H3,13,15,21);1H
InChIKeyRJSYGMBNJJRUHK-UHFFFAOYSA-N
XLogP0.56
TPSA227.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylcarbamoylamino)benzoate
CID 58732095
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
(2,5-dioxopyrrolidin-1-yl) 4-(thiophen-2-ylsulfonylamino)benzoate
CID 86641213
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium
CID 140580661
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191

Frequently Asked Questions

What is the IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride?
The IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride (CID 131717889) is bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride.
What is the SMILES notation for bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride?
The canonical SMILES for bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride is Cl.NC(=S)NNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.NC(=S)NNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride?
The InChIKey is RJSYGMBNJJRUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N4O4S.ClH/c2*13-12(21)15-14-8-3-1-7(2-4-8)11(19)20-16-9(17)5-6-10(16)18;/h2*1-4,14H,5-6H2,(H3,13,15,21);1H.
What are the key properties of bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride?
bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride has a molecular weight of 653.10 g/mol, XLogP of 0.56, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride is sourced from PubChem (CID 131717889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).