1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine

C18H22N6OS — CID 13048165

IUPAC1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C18H22N6OS/c1-20-18(22-14-19)21-10-13-26-12-5-11-24-17(25)9-8-16(23-24)15-6-3-2-4-7-15/h2-4,6-9H,5,10-13H2,1H3,(H2,20,21,22)
InChIKeyFGRKCSDMPIUVIL-UHFFFAOYSA-N
MW370.48 g/mol
LogP1.68
Rot. Bonds8

About 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine

1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine (PubChem CID 13048165) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
PubChem CID13048165
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C18H22N6OS/c1-20-18(22-14-19)21-10-13-26-12-5-11-24-17(25)9-8-16(23-24)15-6-3-2-4-7-15/h2-4,6-9H,5,10-13H2,1H3,(H2,20,21,22)
InChIKeyFGRKCSDMPIUVIL-UHFFFAOYSA-N
XLogP1.68
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
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
1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
CID 12849884
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
2-[4-(methylamino)butyl]-6-phenylpyridazin-3-one
CID 13103478
1-butyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]urea
CID 71317796
1-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]-3-propylurea
CID 71317801
methyl N'-[4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butyl]-N-cyanocarbamimidothioate
CID 12849965
N-(3-hydroxybutyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 111429019
N-butyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4064418
2-(3-methyl-6-oxopyridazin-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121033306
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
CID 54453852
3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea
CID 13412588

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine (CID 13048165) is 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCCCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine?
The InChIKey is FGRKCSDMPIUVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-20-18(22-14-19)21-10-13-26-12-5-11-24-17(25)9-8-16(23-24)15-6-3-2-4-7-15/h2-4,6-9H,5,10-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine has a molecular weight of 370.48 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 13048165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).