methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate

C16H17Cl2N5OS — CID 12850843

IUPACmethyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate
SMILESCS/C(=N\CCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N
InChIInChI=1S/C16H17Cl2N5OS/c1-25-16(21-10-19)20-7-2-8-23-15(24)6-5-14(22-23)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8H2,1H3,(H,20,21)
InChIKeyRSLVGFUYWVZYJY-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.50
Rot. Bonds5

About methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate

methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate (PubChem CID 12850843) has the molecular formula C16H17Cl2N5OS and a molecular weight of 398.32 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate
PubChem CID12850843
Molecular FormulaC16H17Cl2N5OS
Molecular Weight398.32 g/mol
Exact Mass397.05
IUPAC Namemethyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate
SMILESCS/C(=N\CCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N
InChIInChI=1S/C16H17Cl2N5OS/c1-25-16(21-10-19)20-7-2-8-23-15(24)6-5-14(22-23)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8H2,1H3,(H,20,21)
InChIKeyRSLVGFUYWVZYJY-UHFFFAOYSA-N
XLogP3.50
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.50
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-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate (CID 12850843) is methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate is CS/C(=N\CCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
The InChIKey is RSLVGFUYWVZYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5OS/c1-25-16(21-10-19)20-7-2-8-23-15(24)6-5-14(22-23)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8H2,1H3,(H,20,21).
What are the key properties of methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate has a molecular weight of 398.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate is sourced from PubChem (CID 12850843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).