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

C16H21N3S — CID 111257665

IUPAC2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCc1cccc(C)c1)NCc1cccs1
InChIInChI=1S/C16H21N3S/c1-13-5-3-6-14(11-13)8-9-18-16(17-2)19-12-15-7-4-10-20-15/h3-7,10-11H,8-9,12H2,1-2H3,(H2,17,18,19)
InChIKeyWJGFJJRISHDDHY-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.96
Rot. Bonds5

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

2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257665) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111257665
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCc1cccc(C)c1)NCc1cccs1
InChIInChI=1S/C16H21N3S/c1-13-5-3-6-14(11-13)8-9-18-16(17-2)19-12-15-7-4-10-20-15/h3-7,10-11H,8-9,12H2,1-2H3,(H2,17,18,19)
InChIKeyWJGFJJRISHDDHY-UHFFFAOYSA-N
XLogP2.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.96
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

2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260298
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258740
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111257665) is 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCCc1cccc(C)c1)NCc1cccs1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is WJGFJJRISHDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-13-5-3-6-14(11-13)8-9-18-16(17-2)19-12-15-7-4-10-20-15/h3-7,10-11H,8-9,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 287.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).