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

C20H25N5O4S — CID 12849975

IUPACmethyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1cc(-c2ccc(=O)n(CCCC/N=C(/NC#N)SC)n2)cc(OC)c1OC
InChIInChI=1S/C20H25N5O4S/c1-27-16-11-14(12-17(28-2)19(16)29-3)15-7-8-18(26)25(24-15)10-6-5-9-22-20(30-4)23-13-21/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,23)
InChIKeyYTRSMWXBZFPUPJ-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.51
Rot. Bonds9

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

methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate (PubChem CID 12849975) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate
PubChem CID12849975
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Namemethyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1cc(-c2ccc(=O)n(CCCC/N=C(/NC#N)SC)n2)cc(OC)c1OC
InChIInChI=1S/C20H25N5O4S/c1-27-16-11-14(12-17(28-2)19(16)29-3)15-7-8-18(26)25(24-15)10-6-5-9-22-20(30-4)23-13-21/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,23)
InChIKeyYTRSMWXBZFPUPJ-UHFFFAOYSA-N
XLogP2.51
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate (CID 12849975) is methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate is COc1cc(-c2ccc(=O)n(CCCC/N=C(/NC#N)SC)n2)cc(OC)c1OC.
What is the InChIKey of methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate?
The InChIKey is YTRSMWXBZFPUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-27-16-11-14(12-17(28-2)19(16)29-3)15-7-8-18(26)25(24-15)10-6-5-9-22-20(30-4)23-13-21/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate?
methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate has a molecular weight of 431.52 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]carbamimidothioate is sourced from PubChem (CID 12849975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).