2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

C20H27N5S — CID 111372413

IUPAC2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C20H27N5S/c1-21-20(23-11-14-26-18-7-3-2-4-8-18)24-16-17-9-10-22-19(15-17)25-12-5-6-13-25/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H2,21,23,24)
InChIKeyFWYIUXWJTUFTCM-UHFFFAOYSA-N
MW369.54 g/mol
LogP3.14
Rot. Bonds7

About 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111372413) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111372413
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C20H27N5S/c1-21-20(23-11-14-26-18-7-3-2-4-8-18)24-16-17-9-10-22-19(15-17)25-12-5-6-13-25/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H2,21,23,24)
InChIKeyFWYIUXWJTUFTCM-UHFFFAOYSA-N
XLogP3.14
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111627566
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111883211
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111174635
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471543
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111947768
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111225128
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111575715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111372413) is 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCCSc1ccccc1)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is FWYIUXWJTUFTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S/c1-21-20(23-11-14-26-18-7-3-2-4-8-18)24-16-17-9-10-22-19(15-17)25-12-5-6-13-25/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 369.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111372413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).