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

C17H20IN5S — CID 111259956

IUPAC2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(-c2ccccc2)[nH]1)NCc1cccs1.I
InChIInChI=1S/C17H19N5S.HI/c1-18-17(20-10-14-8-5-9-23-14)21-12-16-19-11-15(22-16)13-6-3-2-4-7-13;/h2-9,11H,10,12H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyAKHCMXKTLIDVOW-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.62
Rot. Bonds5

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

2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259956) has the molecular formula C17H20IN5S and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259956
Molecular FormulaC17H20IN5S
Molecular Weight453.35 g/mol
Exact Mass453.05
IUPAC Name2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(-c2ccccc2)[nH]1)NCc1cccs1.I
InChIInChI=1S/C17H19N5S.HI/c1-18-17(20-10-14-8-5-9-23-14)21-12-16-19-11-15(22-16)13-6-3-2-4-7-13;/h2-9,11H,10,12H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyAKHCMXKTLIDVOW-UHFFFAOYSA-N
XLogP3.62
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349764
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
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
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111948769
1-(2-methoxyethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110942436
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
2-methyl-1-(2-methylsulfanylethyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111344559
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111182238
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111877888
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111666577
1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111224734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259956) is 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ncc(-c2ccccc2)[nH]1)NCc1cccs1.I.
What is the InChIKey of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AKHCMXKTLIDVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S.HI/c1-18-17(20-10-14-8-5-9-23-14)21-12-16-19-11-15(22-16)13-6-3-2-4-7-13;/h2-9,11H,10,12H2,1H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 453.35 g/mol, XLogP of 3.62, 5 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-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).