2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

C18H21N5S — CID 111349764

IUPAC2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H21N5S/c1-19-18(20-10-9-15-8-5-11-24-15)22-13-17-21-12-16(23-17)14-6-3-2-4-7-14/h2-8,11-12H,9-10,13H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyISIMXSBDGNABHV-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.05
Rot. Bonds6

About 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349764) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349764
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H21N5S/c1-19-18(20-10-9-15-8-5-11-24-15)22-13-17-21-12-16(23-17)14-6-3-2-4-7-14/h2-8,11-12H,9-10,13H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyISIMXSBDGNABHV-UHFFFAOYSA-N
XLogP3.05
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259956
1-(2-methoxyethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110942436
2-methyl-1-(2-methylsulfanylethyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111344559
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111628244
1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111224734
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111948769
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111405093
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111956368
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111349764) is 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is ISIMXSBDGNABHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-19-18(20-10-9-15-8-5-11-24-15)22-13-17-21-12-16(23-17)14-6-3-2-4-7-14/h2-8,11-12H,9-10,13H2,1H3,(H,21,23)(H2,19,20,22).
What are the key properties of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 339.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).