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

C19H25N5O3S — CID 12850850

IUPACmethyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc1OC
InChIInChI=1S/C19H25N5O3S/c1-26-16-8-6-14(12-17(16)27-2)15-7-9-18(25)24(23-15)11-5-4-10-21-19(28-3)22-13-20/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,21,22)
InChIKeyOTDYZJKFHDUYES-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.60
Rot. Bonds8

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

methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (PubChem CID 12850850) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
PubChem CID12850850
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Namemethyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc1OC
InChIInChI=1S/C19H25N5O3S/c1-26-16-8-6-14(12-17(16)27-2)15-7-9-18(25)24(23-15)11-5-4-10-21-19(28-3)22-13-20/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,21,22)
InChIKeyOTDYZJKFHDUYES-UHFFFAOYSA-N
XLogP2.60
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl N-cyano-N'-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
CID 12850848
2-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-1-cyano-3-ethylguanidine
CID 12849122
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]propanamide
CID 18623390
1-cyano-3-[5-[3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]-2-methylguanidine
CID 12849105
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 54176992
methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate
CID 12849965
2-[(3-aminophenyl)methyl]-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 18623335
N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2-methylpropanamide
CID 18623542
1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
CID 12849884
N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]propanamide
CID 18623336
2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 15997935
methyl 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
CID 132541266

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (CID 12850850) is methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is COc1ccc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc1OC.
What is the InChIKey of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The InChIKey is OTDYZJKFHDUYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-26-16-8-6-14(12-17(16)27-2)15-7-9-18(25)24(23-15)11-5-4-10-21-19(28-3)22-13-20/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,21,22).
What are the key properties of methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate has a molecular weight of 403.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is sourced from PubChem (CID 12850850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).