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

C18H23N5O2S — CID 12850847

IUPACmethyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc1
InChIInChI=1S/C18H23N5O2S/c1-25-15-7-5-14(6-8-15)16-9-10-17(24)23(22-16)12-4-3-11-20-18(26-2)21-13-19/h5-8H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyOSKRPAZEALCVQA-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.59
Rot. Bonds7

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

methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (PubChem CID 12850847) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
PubChem CID12850847
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Namemethyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
SMILESCOc1ccc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc1
InChIInChI=1S/C18H23N5O2S/c1-25-15-7-5-14(6-8-15)16-9-10-17(24)23(22-16)12-4-3-11-20-18(26-2)21-13-19/h5-8H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyOSKRPAZEALCVQA-UHFFFAOYSA-N
XLogP2.59
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.59
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'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate (CID 12850847) is methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is COc1ccc(C2=NN(CCCC/N=C(/NC#N)SC)C(=O)CC2)cc1.
What is the InChIKey of methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
The InChIKey is OSKRPAZEALCVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-25-15-7-5-14(6-8-15)16-9-10-17(24)23(22-16)12-4-3-11-20-18(26-2)21-13-19/h5-8H,3-4,9-12H2,1-2H3,(H,20,21).
What are the key properties of methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate?
methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate has a molecular weight of 373.48 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate is sourced from PubChem (CID 12850847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).