2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C18H24IN3O2S2 — CID 111372870

IUPAC2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H23N3O2S2.HI/c1-19-18(20-12-13-24-16-6-4-3-5-7-16)21-14-15-8-10-17(11-9-15)25(2,22)23;/h3-11H,12-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyGCABLIPKWKRAFR-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.17
Rot. Bonds7

About 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111372870) has the molecular formula C18H24IN3O2S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111372870
Molecular FormulaC18H24IN3O2S2
Molecular Weight505.45 g/mol
Exact Mass505.04
IUPAC Name2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H23N3O2S2.HI/c1-19-18(20-12-13-24-16-6-4-3-5-7-16)21-14-15-8-10-17(11-9-15)25(2,22)23;/h3-11H,12-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyGCABLIPKWKRAFR-UHFFFAOYSA-N
XLogP3.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111371946
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
N-ethyl-4-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111372436
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
CID 112732606
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111372870) is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is GCABLIPKWKRAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2.HI/c1-19-18(20-12-13-24-16-6-4-3-5-7-16)21-14-15-8-10-17(11-9-15)25(2,22)23;/h3-11H,12-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).