2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine

C15H19N3S — CID 111257495

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1ccccc1C
InChIInChI=1S/C15H19N3S/c1-12-6-3-4-7-13(12)10-17-15(16-2)18-11-14-8-5-9-19-14/h3-9H,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyHOJMALOCTKDYOJ-UHFFFAOYSA-N
MW273.41 g/mol
LogP2.92
Rot. Bonds4

About 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine

2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257495) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111257495
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1ccccc1C
InChIInChI=1S/C15H19N3S/c1-12-6-3-4-7-13(12)10-17-15(16-2)18-11-14-8-5-9-19-14/h3-9H,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyHOJMALOCTKDYOJ-UHFFFAOYSA-N
XLogP2.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 52.92
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-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259451
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111796745
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260049
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111197476
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783470
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260212

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111257495) is 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCc1cccs1)NCc1ccccc1C.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is HOJMALOCTKDYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-12-6-3-4-7-13(12)10-17-15(16-2)18-11-14-8-5-9-19-14/h3-9H,10-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 273.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).