1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

C15H29IN4O2S2 — CID 111957106

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N/C)NCCCN(CC)S(C)(=O)=O)s1.I
InChIInChI=1S/C15H28N4O2S2.HI/c1-5-13-8-9-14(22-13)12-18-15(16-3)17-10-7-11-19(6-2)23(4,20)21;/h8-9H,5-7,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyIBAXZNGZAPSODA-UHFFFAOYSA-N
MW488.46 g/mol
LogP2.27
Rot. Bonds9

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111957106) has the molecular formula C15H29IN4O2S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111957106
Molecular FormulaC15H29IN4O2S2
Molecular Weight488.46 g/mol
Exact Mass488.08
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N/C)NCCCN(CC)S(C)(=O)=O)s1.I
InChIInChI=1S/C15H28N4O2S2.HI/c1-5-13-8-9-14(22-13)12-18-15(16-3)17-10-7-11-19(6-2)23(4,20)21;/h8-9H,5-7,10-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyIBAXZNGZAPSODA-UHFFFAOYSA-N
XLogP2.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 52.27
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-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535893
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245079
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649
1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111175686
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999435
tert-butyl N-[3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887048
N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928531
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111278082
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673680

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111957106) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N/C)NCCCN(CC)S(C)(=O)=O)s1.I.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is IBAXZNGZAPSODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S2.HI/c1-5-13-8-9-14(22-13)12-18-15(16-3)17-10-7-11-19(6-2)23(4,20)21;/h8-9H,5-7,10-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111957106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).