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

C17H21N5O2S — CID 12850846

IUPACmethyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCC/N=C(/NC#N)SC)C(=O)CC2)cc1
InChIInChI=1S/C17H21N5O2S/c1-24-14-6-4-13(5-7-14)15-8-9-16(23)22(21-15)11-3-10-19-17(25-2)20-12-18/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyCQDJZMORMKZBCW-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.20
Rot. Bonds6

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

methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate (PubChem CID 12850846) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate
PubChem CID12850846
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Namemethyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCC/N=C(/NC#N)SC)C(=O)CC2)cc1
InChIInChI=1S/C17H21N5O2S/c1-24-14-6-4-13(5-7-14)15-8-9-16(23)22(21-15)11-3-10-19-17(25-2)20-12-18/h4-7H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyCQDJZMORMKZBCW-UHFFFAOYSA-N
XLogP2.20
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate (CID 12850846) is methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate is COc1ccc(C2=NN(CCC/N=C(/NC#N)SC)C(=O)CC2)cc1.
What is the InChIKey of methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
The InChIKey is CQDJZMORMKZBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-24-14-6-4-13(5-7-14)15-8-9-16(23)22(21-15)11-3-10-19-17(25-2)20-12-18/h4-7H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate?
methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate has a molecular weight of 359.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]carbamimidothioate is sourced from PubChem (CID 12850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).