1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

C15H26IN3O2S — CID 111289462

IUPAC1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H25N3O2S.HI/c1-13-6-8-14(9-7-13)12-18(3)15(16-2)17-10-5-11-21(4,19)20;/h6-9H,5,10-12H2,1-4H3,(H,16,17);1H
InChIKeyDYYCIHFROBKCQQ-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.05
Rot. Bonds6

About 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111289462) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111289462
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCS(C)(=O)=O)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C15H25N3O2S.HI/c1-13-6-8-14(9-7-13)12-18(3)15(16-2)17-10-5-11-21(4,19)20;/h6-9H,5,10-12H2,1-4H3,(H,16,17);1H
InChIKeyDYYCIHFROBKCQQ-UHFFFAOYSA-N
XLogP2.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514566
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288870

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111289462) is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is C/N=C(\NCCCS(C)(=O)=O)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is DYYCIHFROBKCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-13-6-8-14(9-7-13)12-18(3)15(16-2)17-10-5-11-21(4,19)20;/h6-9H,5,10-12H2,1-4H3,(H,16,17);1H.
What are the key properties of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111289462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).