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

C18H23N5OS — CID 12850852

IUPACmethyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCS/C(=N\CCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N
InChIInChI=1S/C18H23N5OS/c1-14-5-7-15(8-6-14)16-9-10-17(24)23(22-16)12-4-3-11-20-18(25-2)21-13-19/h5-8H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyXTKMKNRFPYCQSP-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.89
Rot. Bonds6

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

methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (PubChem CID 12850852) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
PubChem CID12850852
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Namemethyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCS/C(=N\CCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N
InChIInChI=1S/C18H23N5OS/c1-14-5-7-15(8-6-14)16-9-10-17(24)23(22-16)12-4-3-11-20-18(25-2)21-13-19/h5-8H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyXTKMKNRFPYCQSP-UHFFFAOYSA-N
XLogP2.89
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.89
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'}

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

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Related Compounds

N-butyl-3-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 122176524
N-Butyl-3-[3-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazin-1-YL]propanamide
CID 46373704
N-tert-butyl-3-[3-(4-ethylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 46373705
2-Methyl-3-methylthio-6-(p-methylphenyl)-5-oxo-2,5-dihydro-1,2,4-triazine
CID 12831832
methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate
CID 12849093
1-Cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
CID 12849094
1-Cyano-3-ethyl-2-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
CID 12849095
1-Cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine
CID 12849096
1-Cyano-3-ethyl-2-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine
CID 12849097
1-Cyano-2-methyl-3-[3-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]guanidine
CID 12849107
1-Cyano-3-ethyl-2-[3-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]guanidine
CID 12849108
1-Cyano-2-methyl-3-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]guanidine
CID 12849109

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (CID 12850852) is methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is CS/C(=N\CCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The InChIKey is XTKMKNRFPYCQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-14-5-7-15(8-6-14)16-9-10-17(24)23(22-16)12-4-3-11-20-18(25-2)21-13-19/h5-8H,3-4,9-12H2,1-2H3,(H,20,21).
What are the key properties of methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate has a molecular weight of 357.48 g/mol, XLogP of 2.89, 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-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is sourced from PubChem (CID 12850852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).