2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C18H26N6S — CID 111530349

IUPAC2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2C)nc1)NC1CCC(SC)C1
InChIInChI=1S/C18H26N6S/c1-13-20-8-9-24(13)17-7-4-14(11-21-17)12-22-18(19-2)23-15-5-6-16(10-15)25-3/h4,7-9,11,15-16H,5-6,10,12H2,1-3H3,(H2,19,22,23)
InChIKeyBTTRRVUBYPEXAB-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.52
Rot. Bonds5

About 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530349) has the molecular formula C18H26N6S and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530349
Molecular FormulaC18H26N6S
Molecular Weight358.52 g/mol
Exact Mass358.19
IUPAC Name2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2C)nc1)NC1CCC(SC)C1
InChIInChI=1S/C18H26N6S/c1-13-20-8-9-24(13)17-7-4-14(11-21-17)12-22-18(19-2)23-15-5-6-16(10-15)25-3/h4,7-9,11,15-16H,5-6,10,12H2,1-3H3,(H2,19,22,23)
InChIKeyBTTRRVUBYPEXAB-UHFFFAOYSA-N
XLogP2.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111530008
2-methyl-1-(4-methylcyclohexyl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111256632
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111527945
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530336
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-tert-butyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110964469
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626637
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000550
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111528837
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109464089
1-cyclopropyl-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110987854
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529656

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530349) is 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCc1ccc(-n2ccnc2C)nc1)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is BTTRRVUBYPEXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6S/c1-13-20-8-9-24(13)17-7-4-14(11-21-17)12-22-18(19-2)23-15-5-6-16(10-15)25-3/h4,7-9,11,15-16H,5-6,10,12H2,1-3H3,(H2,19,22,23).
What are the key properties of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 358.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).