1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

C22H33IN4OS — CID 111768020

IUPAC1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCS(=O)Cc1ccccc1)c1ccccc1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-26(21-13-8-5-9-14-21)17-10-15-24-22(23-2)25-16-18-28(27)19-20-11-6-4-7-12-20;/h4-9,11-14H,3,10,15-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyLKIBOMBHSUYMRO-UHFFFAOYSA-N
MW528.50 g/mol
LogP3.63
Rot. Bonds11

About 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111768020) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111768020
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCS(=O)Cc1ccccc1)c1ccccc1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-26(21-13-8-5-9-14-21)17-10-15-24-22(23-2)25-16-18-28(27)19-20-11-6-4-7-12-20;/h4-9,11-14H,3,10,15-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyLKIBOMBHSUYMRO-UHFFFAOYSA-N
XLogP3.63
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.63
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

1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111390013
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111389820
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111390258
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (CID 111768020) is 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N/C)NCCS(=O)Cc1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is LKIBOMBHSUYMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-3-26(21-13-8-5-9-14-21)17-10-15-24-22(23-2)25-16-18-28(27)19-20-11-6-4-7-12-20;/h4-9,11-14H,3,10,15-19H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111768020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).