1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C17H31IN4S — CID 111373328

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCCSc1ccccc1.I
InChIInChI=1S/C17H30N4S.HI/c1-5-15(2)21(4)13-11-19-17(18-3)20-12-14-22-16-9-7-6-8-10-16;/h6-10,15H,5,11-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyMNMBUBGMBZZMGY-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.29
Rot. Bonds9

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373328) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373328
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCCSc1ccccc1.I
InChIInChI=1S/C17H30N4S.HI/c1-5-15(2)21(4)13-11-19-17(18-3)20-12-14-22-16-9-7-6-8-10-16;/h6-10,15H,5,11-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyMNMBUBGMBZZMGY-UHFFFAOYSA-N
XLogP3.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199961
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373126
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194185
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767296
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111372404
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194186
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373328) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)NCCSc1ccccc1.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is MNMBUBGMBZZMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-5-15(2)21(4)13-11-19-17(18-3)20-12-14-22-16-9-7-6-8-10-16;/h6-10,15H,5,11-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).