1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine

C14H18N6S — CID 12790143

IUPAC1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1c(C)nc2ccccn12
InChIInChI=1S/C14H18N6S/c1-11-12(20-7-4-3-5-13(20)19-11)9-21-8-6-17-14(16-2)18-10-15/h3-5,7H,6,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyLTJYLLUVZVHJJD-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.52
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine

1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 12790143) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine
PubChem CID12790143
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1c(C)nc2ccccn12
InChIInChI=1S/C14H18N6S/c1-11-12(20-7-4-3-5-13(20)19-11)9-21-8-6-17-14(16-2)18-10-15/h3-5,7H,6,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyLTJYLLUVZVHJJD-UHFFFAOYSA-N
XLogP1.52
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine (CID 12790143) is 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1c(C)nc2ccccn12.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is LTJYLLUVZVHJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-11-12(20-7-4-3-5-13(20)19-11)9-21-8-6-17-14(16-2)18-10-15/h3-5,7H,6,8-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 302.41 g/mol, XLogP of 1.52, 5 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-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 12790143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).