1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine

C12H17N5S — CID 54562880

IUPAC1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ncccc1C
InChIInChI=1S/C12H17N5S/c1-10-4-3-5-15-11(10)8-18-7-6-16-12(14-2)17-9-13/h3-5H,6-8H2,1-2H3,(H2,14,16,17)
InChIKeyZRTSGYQUMLWJIQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.27
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine

1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine (PubChem CID 54562880) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
PubChem CID54562880
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ncccc1C
InChIInChI=1S/C12H17N5S/c1-10-4-3-5-15-11(10)8-18-7-6-16-12(14-2)17-9-13/h3-5H,6-8H2,1-2H3,(H2,14,16,17)
InChIKeyZRTSGYQUMLWJIQ-UHFFFAOYSA-N
XLogP1.27
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
CID 54216108
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
CID 54453852
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54209434
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-2-methyl-3-[2-[2-(5-methyl-1H-imidazol-4-yl)ethylsulfanyl]ethyl]guanidine
CID 110182561
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine (CID 54562880) is 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1ncccc1C.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is ZRTSGYQUMLWJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-10-4-3-5-15-11(10)8-18-7-6-16-12(14-2)17-9-13/h3-5H,6-8H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 263.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 54562880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).