1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide

C16H20IN3OS — CID 111033043

IUPAC1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCSc1ccccc1.I
InChIInChI=1S/C16H19N3OS.HI/c1-20-15-10-6-5-9-14(15)19-16(17)18-11-12-21-13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3,(H3,17,18,19);1H
InChIKeyBKUUGRFSMFSJTF-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.83
Rot. Bonds6

About 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111033043) has the molecular formula C16H20IN3OS and a molecular weight of 429.33 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111033043
Molecular FormulaC16H20IN3OS
Molecular Weight429.33 g/mol
Exact Mass429.04
IUPAC Name1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCSc1ccccc1.I
InChIInChI=1S/C16H19N3OS.HI/c1-20-15-10-6-5-9-14(15)19-16(17)18-11-12-21-13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3,(H3,17,18,19);1H
InChIKeyBKUUGRFSMFSJTF-UHFFFAOYSA-N
XLogP3.83
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111820248
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809871
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111100183
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066538
1-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818407
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111033043) is 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCSc1ccccc1.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is BKUUGRFSMFSJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS.HI/c1-20-15-10-6-5-9-14(15)19-16(17)18-11-12-21-13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 429.33 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111033043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).