1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H37IN4O2S — CID 111313899

IUPAC1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CSc1ccccc1OC)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-17(15-28-19-9-7-6-8-18(19)26-5)14-23-20(22-4)24-16-21(2,3)25-10-12-27-13-11-25;/h6-9,17H,10-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyJXAFKDKCLARMRE-UHFFFAOYSA-N
MW536.52 g/mol
LogP3.32
Rot. Bonds9

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

1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111313899) has the molecular formula C21H37IN4O2S and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111313899
Molecular FormulaC21H37IN4O2S
Molecular Weight536.52 g/mol
Exact Mass536.17
IUPAC Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CSc1ccccc1OC)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-17(15-28-19-9-7-6-8-18(19)26-5)14-23-20(22-4)24-16-21(2,3)25-10-12-27-13-11-25;/h6-9,17H,10-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyJXAFKDKCLARMRE-UHFFFAOYSA-N
XLogP3.32
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315569
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609557
1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
CID 110954524
1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111183135
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111313925
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314648
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314687
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111314743
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111500901
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313369
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111315509
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915759

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111313899) is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(/NCC(C)CSc1ccccc1OC)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is JXAFKDKCLARMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S.HI/c1-17(15-28-19-9-7-6-8-18(19)26-5)14-23-20(22-4)24-16-21(2,3)25-10-12-27-13-11-25;/h6-9,17H,10-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 536.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111313899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).