methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate

C16H18ClN5OS — CID 12850840

IUPACmethyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCCN1N=C(c2ccc(Cl)cc2)CCC1=O)NC#N
InChIInChI=1S/C16H18ClN5OS/c1-24-16(20-11-18)19-9-2-10-22-15(23)8-7-14(21-22)12-3-5-13(17)6-4-12/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyOIMRJHLHPCLBDI-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.85
Rot. Bonds5

About methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate

methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate (PubChem CID 12850840) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate
PubChem CID12850840
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Namemethyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCCN1N=C(c2ccc(Cl)cc2)CCC1=O)NC#N
InChIInChI=1S/C16H18ClN5OS/c1-24-16(20-11-18)19-9-2-10-22-15(23)8-7-14(21-22)12-3-5-13(17)6-4-12/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyOIMRJHLHPCLBDI-UHFFFAOYSA-N
XLogP2.85
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate (CID 12850840) is methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate is CS/C(=N\CCCN1N=C(c2ccc(Cl)cc2)CCC1=O)NC#N.
What is the InChIKey of methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate?
The InChIKey is OIMRJHLHPCLBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c1-24-16(20-11-18)19-9-2-10-22-15(23)8-7-14(21-22)12-3-5-13(17)6-4-12/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate?
methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate has a molecular weight of 363.87 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 12850840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).