2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H19IN4OS — CID 111552389

IUPAC2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NCc1cccs1.I
InChIInChI=1S/C17H18N4OS.HI/c1-18-17(20-11-15-8-5-9-23-15)19-10-14-12-22-16(21-14)13-6-3-2-4-7-13;/h2-9,12H,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyJAABWWLMWGQCLE-UHFFFAOYSA-N
MW454.34 g/mol
LogP3.89
Rot. Bonds5

About 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111552389) has the molecular formula C17H19IN4OS and a molecular weight of 454.34 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111552389
Molecular FormulaC17H19IN4OS
Molecular Weight454.34 g/mol
Exact Mass454.03
IUPAC Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NCc1cccs1.I
InChIInChI=1S/C17H18N4OS.HI/c1-18-17(20-11-15-8-5-9-23-15)19-10-14-12-22-16(21-14)13-6-3-2-4-7-13;/h2-9,12H,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyJAABWWLMWGQCLE-UHFFFAOYSA-N
XLogP3.89
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111553710
N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111553666
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552118
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981202
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551801
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111552389) is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1coc(-c2ccccc2)n1)NCc1cccs1.I.
What is the InChIKey of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JAABWWLMWGQCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS.HI/c1-18-17(20-11-15-8-5-9-23-15)19-10-14-12-22-16(21-14)13-6-3-2-4-7-13;/h2-9,12H,10-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111552389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).