methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide

C16H23IN4O2S — CID 173389964

IUPACmethyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCCOc1ccc(C2=NNC(=O)CC2C)cc1.I
InChIInChI=1S/C16H22N4O2S.HI/c1-11-10-14(21)19-20-15(11)12-4-6-13(7-5-12)22-9-3-8-18-16(17)23-2;/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18)(H,19,21);1H
InChIKeyUTYZKGSKPZXOIO-UHFFFAOYSA-N
MW462.36 g/mol
LogP2.61
Rot. Bonds6

About methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide

methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide (PubChem CID 173389964) has the molecular formula C16H23IN4O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide
PubChem CID173389964
Molecular FormulaC16H23IN4O2S
Molecular Weight462.36 g/mol
Exact Mass462.06
IUPAC Namemethyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCCOc1ccc(C2=NNC(=O)CC2C)cc1.I
InChIInChI=1S/C16H22N4O2S.HI/c1-11-10-14(21)19-20-15(11)12-4-6-13(7-5-12)22-9-3-8-18-16(17)23-2;/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18)(H,19,21);1H
InChIKeyUTYZKGSKPZXOIO-UHFFFAOYSA-N
XLogP2.61
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide (CID 173389964) is methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide is CS/C(N)=N\CCCOc1ccc(C2=NNC(=O)CC2C)cc1.I.
What is the InChIKey of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide?
The InChIKey is UTYZKGSKPZXOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.HI/c1-11-10-14(21)19-20-15(11)12-4-6-13(7-5-12)22-9-3-8-18-16(17)23-2;/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18)(H,19,21);1H.
What are the key properties of methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide?
methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide has a molecular weight of 462.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 173389964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).