1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine

C16H21N3S — CID 111790160

IUPAC1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1)NCC(C)c1cccs1
InChIInChI=1S/C16H21N3S/c1-13(15-9-6-10-20-15)11-18-16(17-2)19-12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyIXISVCKCDQIOKQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.22
Rot. Bonds5

About 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine

1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine (PubChem CID 111790160) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
PubChem CID111790160
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1)NCC(C)c1cccs1
InChIInChI=1S/C16H21N3S/c1-13(15-9-6-10-20-15)11-18-16(17-2)19-12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyIXISVCKCDQIOKQ-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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-[(4-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794518
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylpropyl)guanidine
CID 111793503
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111796745
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-(2-ethylbutyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987696
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 111794615
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109404026
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111790828
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111792794

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine (CID 111790160) is 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine is C/N=C(/NCc1ccccc1)NCC(C)c1cccs1.
What is the InChIKey of 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine?
The InChIKey is IXISVCKCDQIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-13(15-9-6-10-20-15)11-18-16(17-2)19-12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine?
1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine has a molecular weight of 287.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111790160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).