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

C17H21N5OS — CID 12849093

IUPACmethyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate
SMILESCS/C(=N\CCCCN1N=C(c2ccccc2)CCC1=O)NC#N
InChIInChI=1S/C17H21N5OS/c1-24-17(20-13-18)19-11-5-6-12-22-16(23)10-9-15(21-22)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,19,20)
InChIKeyFFJDFOFMUUBJPU-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.58
Rot. Bonds6

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

methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate (PubChem CID 12849093) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate
PubChem CID12849093
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Namemethyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate
SMILESCS/C(=N\CCCCN1N=C(c2ccccc2)CCC1=O)NC#N
InChIInChI=1S/C17H21N5OS/c1-24-17(20-13-18)19-11-5-6-12-22-16(23)10-9-15(21-22)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,19,20)
InChIKeyFFJDFOFMUUBJPU-UHFFFAOYSA-N
XLogP2.58
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.58
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-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate (CID 12849093) is methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate is CS/C(=N\CCCCN1N=C(c2ccccc2)CCC1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate?
The InChIKey is FFJDFOFMUUBJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-24-17(20-13-18)19-11-5-6-12-22-16(23)10-9-15(21-22)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate?
methyl N-cyano-N'-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate has a molecular weight of 343.46 g/mol, XLogP of 2.58, 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-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]carbamimidothioate is sourced from PubChem (CID 12849093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).