methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate

C25H23Cl2N5O2S2 — CID 174115425

IUPACmethyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate
SMILESCSC(N)=NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H23Cl2N5O2S2/c1-35-24(28)29-25(31-36(33,34)21-13-11-20(27)12-14-21)32-16-15-22(17-5-3-2-4-6-17)23(30-32)18-7-9-19(26)10-8-18/h2-14,22H,15-16H2,1H3,(H2,28,29,31)
InChIKeyVSBPWISKLFLHBG-UHFFFAOYSA-N
MW560.53 g/mol
LogP5.61
Rot. Bonds4

About methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate

methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate (PubChem CID 174115425) has the molecular formula C25H23Cl2N5O2S2 and a molecular weight of 560.53 g/mol. Its IUPAC name is methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate
PubChem CID174115425
Molecular FormulaC25H23Cl2N5O2S2
Molecular Weight560.53 g/mol
Exact Mass559.07
IUPAC Namemethyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate
SMILESCSC(N)=NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H23Cl2N5O2S2/c1-35-24(28)29-25(31-36(33,34)21-13-11-20(27)12-14-21)32-16-15-22(17-5-3-2-4-6-17)23(30-32)18-7-9-19(26)10-8-18/h2-14,22H,15-16H2,1H3,(H2,28,29,31)
InChIKeyVSBPWISKLFLHBG-UHFFFAOYSA-N
XLogP5.61
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate?
The IUPAC name of methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate (CID 174115425) is methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate is CSC(N)=NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate?
The InChIKey is VSBPWISKLFLHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2S2/c1-35-24(28)29-25(31-36(33,34)21-13-11-20(27)12-14-21)32-16-15-22(17-5-3-2-4-6-17)23(30-32)18-7-9-19(26)10-8-18/h2-14,22H,15-16H2,1H3,(H2,28,29,31).
What are the key properties of methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate?
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate has a molecular weight of 560.53 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate is sourced from PubChem (CID 174115425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).