1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide

C21H30IN3O2S — CID 111183135

IUPAC1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(C)CSc1ccccc1OC.I
InChIInChI=1S/C21H29N3O2S.HI/c1-16(15-27-20-8-6-5-7-19(20)26-4)13-23-21(22-2)24-14-17-9-11-18(25-3)12-10-17;/h5-12,16H,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyNZDDOYREDUAINI-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.42
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111183135) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111183135
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(C)CSc1ccccc1OC.I
InChIInChI=1S/C21H29N3O2S.HI/c1-16(15-27-20-8-6-5-7-19(20)26-4)13-23-21(22-2)24-14-17-9-11-18(25-3)12-10-17;/h5-12,16H,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyNZDDOYREDUAINI-UHFFFAOYSA-N
XLogP4.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.42
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'}

Analyze 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
CID 110954524
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609557
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650351
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313899
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401434
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229
1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109438280

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111183135) is 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(OC)cc1)NCC(C)CSc1ccccc1OC.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is NZDDOYREDUAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-16(15-27-20-8-6-5-7-19(20)26-4)13-23-21(22-2)24-14-17-9-11-18(25-3)12-10-17;/h5-12,16H,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111183135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).