1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine

C11H16N6S — CID 54453852

IUPAC1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCCc1cccnn1
InChIInChI=1S/C11H16N6S/c1-13-11(15-9-12)14-6-8-18-7-4-10-3-2-5-16-17-10/h2-3,5H,4,6-8H2,1H3,(H2,13,14,15)
InChIKeyWWURDWQWUPOPBJ-UHFFFAOYSA-N
MW264.36 g/mol
LogP0.40
Rot. Bonds6

About 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine

1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine (PubChem CID 54453852) has the molecular formula C11H16N6S and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
PubChem CID54453852
Molecular FormulaC11H16N6S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCCc1cccnn1
InChIInChI=1S/C11H16N6S/c1-13-11(15-9-12)14-6-8-18-7-4-10-3-2-5-16-17-10/h2-3,5H,4,6-8H2,1H3,(H2,13,14,15)
InChIKeyWWURDWQWUPOPBJ-UHFFFAOYSA-N
XLogP0.40
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
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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Related Compounds

1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
CID 110182561
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
CID 13048165
1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
CID 54457898
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54209434

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine (CID 54453852) is 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine is C/N=C(\NC#N)NCCSCCc1cccnn1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine?
The InChIKey is WWURDWQWUPOPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6S/c1-13-11(15-9-12)14-6-8-18-7-4-10-3-2-5-16-17-10/h2-3,5H,4,6-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine?
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine has a molecular weight of 264.36 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54453852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).