2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C20H32N4O2S2 — CID 111528923

IUPAC2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCC(SC)C1
InChIInChI=1S/C20H32N4O2S2/c1-21-20(23-17-8-9-18(14-17)27-2)22-15-16-6-10-19(11-7-16)28(25,26)24-12-4-3-5-13-24/h6-7,10-11,17-18H,3-5,8-9,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyRYFRNNZENPACGV-UHFFFAOYSA-N
MW424.64 g/mol
LogP2.81
Rot. Bonds6

About 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111528923) has the molecular formula C20H32N4O2S2 and a molecular weight of 424.64 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111528923
Molecular FormulaC20H32N4O2S2
Molecular Weight424.64 g/mol
Exact Mass424.20
IUPAC Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCC(SC)C1
InChIInChI=1S/C20H32N4O2S2/c1-21-20(23-17-8-9-18(14-17)27-2)22-15-16-6-10-19(11-7-16)28(25,26)24-12-4-3-5-13-24/h6-7,10-11,17-18H,3-5,8-9,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyRYFRNNZENPACGV-UHFFFAOYSA-N
XLogP2.81
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111529225
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318580
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528570
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018995
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111141027
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530029
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111528640
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530336
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111528923) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is RYFRNNZENPACGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S2/c1-21-20(23-17-8-9-18(14-17)27-2)22-15-16-6-10-19(11-7-16)28(25,26)24-12-4-3-5-13-24/h6-7,10-11,17-18H,3-5,8-9,12-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 424.64 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111528923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).