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

C18H21Cl2N5OS — CID 12850845

IUPACmethyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
SMILESCS/C(=N\CCCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N
InChIInChI=1S/C18H21Cl2N5OS/c1-27-18(23-12-21)22-9-3-2-4-10-25-17(26)8-7-16(24-25)13-5-6-14(19)15(20)11-13/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)
InChIKeyIOICPGXNWFKSHY-UHFFFAOYSA-N
MW426.37 g/mol
LogP4.28
Rot. Bonds7

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

methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate (PubChem CID 12850845) has the molecular formula C18H21Cl2N5OS and a molecular weight of 426.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
PubChem CID12850845
Molecular FormulaC18H21Cl2N5OS
Molecular Weight426.37 g/mol
Exact Mass425.08
IUPAC Namemethyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
SMILESCS/C(=N\CCCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N
InChIInChI=1S/C18H21Cl2N5OS/c1-27-18(23-12-21)22-9-3-2-4-10-25-17(26)8-7-16(24-25)13-5-6-14(19)15(20)11-13/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)
InChIKeyIOICPGXNWFKSHY-UHFFFAOYSA-N
XLogP4.28
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.28
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'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate (CID 12850845) is methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate is CS/C(=N\CCCCCN1N=C(c2ccc(Cl)c(Cl)c2)CCC1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The InChIKey is IOICPGXNWFKSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5OS/c1-27-18(23-12-21)22-9-3-2-4-10-25-17(26)8-7-16(24-25)13-5-6-14(19)15(20)11-13/h5-6,11H,2-4,7-10H2,1H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate has a molecular weight of 426.37 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate is sourced from PubChem (CID 12850845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).