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

C17H19Cl2N5OS — CID 12850844

IUPACmethyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCS/C(=N\CCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N
InChIInChI=1S/C17H19Cl2N5OS/c1-26-17(22-11-20)21-8-2-3-9-24-16(25)7-6-15(23-24)12-4-5-13(18)14(19)10-12/h4-5,10H,2-3,6-9H2,1H3,(H,21,22)
InChIKeyXAGXXWVYRUYKAW-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.89
Rot. Bonds6

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

methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (PubChem CID 12850844) has the molecular formula C17H19Cl2N5OS and a molecular weight of 412.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
PubChem CID12850844
Molecular FormulaC17H19Cl2N5OS
Molecular Weight412.35 g/mol
Exact Mass411.07
IUPAC Namemethyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCS/C(=N\CCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N
InChIInChI=1S/C17H19Cl2N5OS/c1-26-17(22-11-20)21-8-2-3-9-24-16(25)7-6-15(23-24)12-4-5-13(18)14(19)10-12/h4-5,10H,2-3,6-9H2,1H3,(H,21,22)
InChIKeyXAGXXWVYRUYKAW-UHFFFAOYSA-N
XLogP3.89
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.89
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'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (CID 12850844) is methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is CS/C(=N\CCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The InChIKey is XAGXXWVYRUYKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5OS/c1-26-17(22-11-20)21-8-2-3-9-24-16(25)7-6-15(23-24)12-4-5-13(18)14(19)10-12/h4-5,10H,2-3,6-9H2,1H3,(H,21,22).
What are the key properties of methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate has a molecular weight of 412.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is sourced from PubChem (CID 12850844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).