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

C19H25N5OS — CID 12850853

IUPACmethyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
SMILESCS/C(=N\CCCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N
InChIInChI=1S/C19H25N5OS/c1-15-6-8-16(9-7-15)17-10-11-18(25)24(23-17)13-5-3-4-12-21-19(26-2)22-14-20/h6-9H,3-5,10-13H2,1-2H3,(H,21,22)
InChIKeyXBTSLNIMHLRJCE-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.28
Rot. Bonds7

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

methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate (PubChem CID 12850853) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
PubChem CID12850853
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Namemethyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
SMILESCS/C(=N\CCCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N
InChIInChI=1S/C19H25N5OS/c1-15-6-8-16(9-7-15)17-10-11-18(25)24(23-17)13-5-3-4-12-21-19(26-2)22-14-20/h6-9H,3-5,10-13H2,1-2H3,(H,21,22)
InChIKeyXBTSLNIMHLRJCE-UHFFFAOYSA-N
XLogP3.28
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate (CID 12850853) is methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate is CS/C(=N\CCCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
The InChIKey is XBTSLNIMHLRJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-15-6-8-16(9-7-15)17-10-11-18(25)24(23-17)13-5-3-4-12-21-19(26-2)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-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate?
methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate has a molecular weight of 371.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate is sourced from PubChem (CID 12850853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).