1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H22IN3OS — CID 111940466

IUPAC1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C16H21N3OS.HI/c1-12-4-5-13(8-15(12)20-3)9-18-16(17-2)19-10-14-6-7-21-11-14;/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyKKKOGXSUTHIPGS-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.55
Rot. Bonds5

About 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940466) has the molecular formula C16H22IN3OS and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940466
Molecular FormulaC16H22IN3OS
Molecular Weight431.34 g/mol
Exact Mass431.05
IUPAC Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C16H21N3OS.HI/c1-12-4-5-13(8-15(12)20-3)9-18-16(17-2)19-10-14-6-7-21-11-14;/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyKKKOGXSUTHIPGS-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941131
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939285
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940446
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940578
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111601790
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939412
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940466) is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is KKKOGXSUTHIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.HI/c1-12-4-5-13(8-15(12)20-3)9-18-16(17-2)19-10-14-6-7-21-11-14;/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 431.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).