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

C16H25N3S — CID 111529133

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NC1CCC(SC)C1
InChIInChI=1S/C16H25N3S/c1-12-4-6-13(7-5-12)11-18-16(17-2)19-14-8-9-15(10-14)20-3/h4-7,14-15H,8-11H2,1-3H3,(H2,17,18,19)
InChIKeyVMKCJALYOFWTMA-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.94
Rot. Bonds4

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

2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529133) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529133
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NC1CCC(SC)C1
InChIInChI=1S/C16H25N3S/c1-12-4-6-13(7-5-12)11-18-16(17-2)19-14-8-9-15(10-14)20-3/h4-7,14-15H,8-11H2,1-3H3,(H2,17,18,19)
InChIKeyVMKCJALYOFWTMA-UHFFFAOYSA-N
XLogP2.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530029
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528756
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111529225
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528860
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529034
N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111530004
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528570
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111528923
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529908
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530349
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111530008

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529133) is 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCc1ccc(C)cc1)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is VMKCJALYOFWTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-4-6-13(7-5-12)11-18-16(17-2)19-14-8-9-15(10-14)20-3/h4-7,14-15H,8-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 291.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).