1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C15H20IN3O2S — CID 111794818

IUPAC1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCc1cc(OC)ccc1O.I
InChIInChI=1S/C15H19N3O2S.HI/c1-16-15(18-10-13-4-3-7-21-13)17-9-11-8-12(20-2)5-6-14(11)19;/h3-8,19H,9-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyBQBUXLQJXLZWFI-UHFFFAOYSA-N
MW433.32 g/mol
LogP2.95
Rot. Bonds5

About 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111794818) has the molecular formula C15H20IN3O2S and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111794818
Molecular FormulaC15H20IN3O2S
Molecular Weight433.32 g/mol
Exact Mass433.03
IUPAC Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCc1cc(OC)ccc1O.I
InChIInChI=1S/C15H19N3O2S.HI/c1-16-15(18-10-13-4-3-7-21-13)17-9-11-8-12(20-2)5-6-14(11)19;/h3-8,19H,9-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyBQBUXLQJXLZWFI-UHFFFAOYSA-N
XLogP2.95
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258583
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790341
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259720
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798507
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111640931
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783470
2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257495

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111794818) is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1cccs1)NCc1cc(OC)ccc1O.I.
What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BQBUXLQJXLZWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.HI/c1-16-15(18-10-13-4-3-7-21-13)17-9-11-8-12(20-2)5-6-14(11)19;/h3-8,19H,9-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 433.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111794818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).