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

C19H25N5O2S — CID 12850849

IUPACmethyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCCCC/N=C(/NC#N)SC)C(=O)CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-26-16-8-6-15(7-9-16)17-10-11-18(25)24(23-17)13-5-3-4-12-21-19(27-2)22-14-20/h6-9H,3-5,10-13H2,1-2H3,(H,21,22)
InChIKeyHKMNRSYIAGACBI-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.98
Rot. Bonds8

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

methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate (PubChem CID 12850849) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
PubChem CID12850849
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Namemethyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCCCC/N=C(/NC#N)SC)C(=O)CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-26-16-8-6-15(7-9-16)17-10-11-18(25)24(23-17)13-5-3-4-12-21-19(27-2)22-14-20/h6-9H,3-5,10-13H2,1-2H3,(H,21,22)
InChIKeyHKMNRSYIAGACBI-UHFFFAOYSA-N
XLogP2.98
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.98
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'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate (CID 12850849) is methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate is COc1ccc(C2=NN(CCCCC/N=C(/NC#N)SC)C(=O)CC2)cc1.
What is the InChIKey of methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The InChIKey is HKMNRSYIAGACBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-26-16-8-6-15(7-9-16)17-10-11-18(25)24(23-17)13-5-3-4-12-21-19(27-2)22-14-20/h6-9H,3-5,10-13H2,1-2H3,(H,21,22).
What are the key properties of methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate has a molecular weight of 387.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate is sourced from PubChem (CID 12850849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).