1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C16H29IN4O2S2 — CID 111767296

IUPAC1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCCSc1ccccc1.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-4-20(5-2)24(21,22)14-12-19-16(17-3)18-11-13-23-15-9-7-6-8-10-15;/h6-10H,4-5,11-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyIQTXHMNCHBRMFM-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.23
Rot. Bonds10

About 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111767296) has the molecular formula C16H29IN4O2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111767296
Molecular FormulaC16H29IN4O2S2
Molecular Weight500.47 g/mol
Exact Mass500.08
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCCSc1ccccc1.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-4-20(5-2)24(21,22)14-12-19-16(17-3)18-11-13-23-15-9-7-6-8-10-15;/h6-10H,4-5,11-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyIQTXHMNCHBRMFM-UHFFFAOYSA-N
XLogP2.23
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.23
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'}

Analyze 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763366
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372870
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373328
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111831527
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111767296) is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)NCCSc1ccccc1.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is IQTXHMNCHBRMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2.HI/c1-4-20(5-2)24(21,22)14-12-19-16(17-3)18-11-13-23-15-9-7-6-8-10-15;/h6-10H,4-5,11-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111767296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).