1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C18H32IN3OS2 — CID 111609557

IUPAC1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CSc1ccccc1OC)NCC(C)(C)SC.I
InChIInChI=1S/C18H31N3OS2.HI/c1-14(12-24-16-10-8-7-9-15(16)22-5)11-20-17(19-4)21-13-18(2,3)23-6;/h7-10,14H,11-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyVJSDJVWFFULDCU-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.35
Rot. Bonds9

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

1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111609557) has the molecular formula C18H32IN3OS2 and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111609557
Molecular FormulaC18H32IN3OS2
Molecular Weight497.51 g/mol
Exact Mass497.10
IUPAC Name1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CSc1ccccc1OC)NCC(C)(C)SC.I
InChIInChI=1S/C18H31N3OS2.HI/c1-14(12-24-16-10-8-7-9-15(16)22-5)11-20-17(19-4)21-13-18(2,3)23-6;/h7-10,14H,11-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyVJSDJVWFFULDCU-UHFFFAOYSA-N
XLogP4.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.35
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'}

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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-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313899
1-[(4-methoxyphenyl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111183135
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650351
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915759
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111609965
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611243
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
CID 111101733
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(methylamino)propanamide
CID 119776282
1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109438280
2-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-phenylacetamide
CID 119319309
methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate
CID 111610006

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111609557) is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCC(C)CSc1ccccc1OC)NCC(C)(C)SC.I.
What is the InChIKey of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is VJSDJVWFFULDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3OS2.HI/c1-14(12-24-16-10-8-7-9-15(16)22-5)11-20-17(19-4)21-13-18(2,3)23-6;/h7-10,14H,11-13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 497.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).