methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate

C17H18ClN5OS — CID 12849965

IUPACmethyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCCCn1nc(-c2ccc(Cl)cc2)ccc1=O)NC#N
InChIInChI=1S/C17H18ClN5OS/c1-25-17(21-12-19)20-10-2-3-11-23-16(24)9-8-15(22-23)13-4-6-14(18)7-5-13/h4-9H,2-3,10-11H2,1H3,(H,20,21)
InChIKeyYHOVIBNMWAKTDW-UHFFFAOYSA-N
MW375.89 g/mol
LogP3.13
Rot. Bonds6

About methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate

methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate (PubChem CID 12849965) has the molecular formula C17H18ClN5OS and a molecular weight of 375.89 g/mol. Its IUPAC name is methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate
PubChem CID12849965
Molecular FormulaC17H18ClN5OS
Molecular Weight375.89 g/mol
Exact Mass375.09
IUPAC Namemethyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\CCCCn1nc(-c2ccc(Cl)cc2)ccc1=O)NC#N
InChIInChI=1S/C17H18ClN5OS/c1-25-17(21-12-19)20-10-2-3-11-23-16(24)9-8-15(22-23)13-4-6-14(18)7-5-13/h4-9H,2-3,10-11H2,1H3,(H,20,21)
InChIKeyYHOVIBNMWAKTDW-UHFFFAOYSA-N
XLogP3.13
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 53.13
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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Related Compounds

1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 13103591
4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[4-(diethylamino)phenyl]butanamide
CID 16884592
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-ethylbutanamide
CID 121059131
N-tert-butyl-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 5079999
1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
CID 13048165
N-(3-acetamidophenyl)-4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884702
N-(4-acetamidophenyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659832
methyl N-cyano-N'-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-1-sulfanylpropan-2-yl]carbamimidothioate
CID 173439781
1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
CID 12849884
3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-ethoxypropyl)propanamide
CID 5046319
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682
6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-4-ium-1-yl)-3-oxopropyl]pyridazin-3-one
CID 5046313

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate (CID 12849965) is methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate is CS/C(=N\CCCCn1nc(-c2ccc(Cl)cc2)ccc1=O)NC#N.
What is the InChIKey of methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate?
The InChIKey is YHOVIBNMWAKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS/c1-25-17(21-12-19)20-10-2-3-11-23-16(24)9-8-15(22-23)13-4-6-14(18)7-5-13/h4-9H,2-3,10-11H2,1H3,(H,20,21).
What are the key properties of methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate?
methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate has a molecular weight of 375.89 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 12849965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).