methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate

C20H25N5O3S — CID 12849974

IUPACmethyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate
SMILESCOc1ccc(-c2ccc(=O)n(CCCCC/N=C(/NC#N)SC)n2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-27-17-9-7-15(13-18(17)28-2)16-8-10-19(26)25(24-16)12-6-4-5-11-22-20(29-3)23-14-21/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)
InChIKeyCESQOPOJLVGELF-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.89
Rot. Bonds9

About methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate

methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate (PubChem CID 12849974) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate
PubChem CID12849974
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Namemethyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate
SMILESCOc1ccc(-c2ccc(=O)n(CCCCC/N=C(/NC#N)SC)n2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-27-17-9-7-15(13-18(17)28-2)16-8-10-19(26)25(24-16)12-6-4-5-11-22-20(29-3)23-14-21/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)
InChIKeyCESQOPOJLVGELF-UHFFFAOYSA-N
XLogP2.89
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate (CID 12849974) is methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate is COc1ccc(-c2ccc(=O)n(CCCCC/N=C(/NC#N)SC)n2)cc1OC.
What is the InChIKey of methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate?
The InChIKey is CESQOPOJLVGELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-27-17-9-7-15(13-18(17)28-2)16-8-10-19(26)25(24-16)12-6-4-5-11-22-20(29-3)23-14-21/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate?
methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate has a molecular weight of 415.52 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]pentyl]carbamimidothioate is sourced from PubChem (CID 12849974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).