1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H24IN3O2S2 — CID 111939100

IUPAC1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C17H23N3O2S2.HI/c1-2-18-17(20-13-15-9-11-23-14-15)19-10-6-12-24(21,22)16-7-4-3-5-8-16;/h3-5,7-9,11,14H,2,6,10,12-13H2,1H3,(H2,18,19,20);1H
InChIKeyUQHKYSRRAADNQC-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.29
Rot. Bonds8

About 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939100) has the molecular formula C17H24IN3O2S2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939100
Molecular FormulaC17H24IN3O2S2
Molecular Weight493.44 g/mol
Exact Mass493.04
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C17H23N3O2S2.HI/c1-2-18-17(20-13-15-9-11-23-14-15)19-10-6-12-24(21,22)16-7-4-3-5-8-16;/h3-5,7-9,11,14H,2,6,10,12-13H2,1H3,(H2,18,19,20);1H
InChIKeyUQHKYSRRAADNQC-UHFFFAOYSA-N
XLogP3.29
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.29
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-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)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-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111999714
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364318
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
1-[3-(benzenesulfonyl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432043

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939100) is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is UQHKYSRRAADNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2.HI/c1-2-18-17(20-13-15-9-11-23-14-15)19-10-6-12-24(21,22)16-7-4-3-5-8-16;/h3-5,7-9,11,14H,2,6,10,12-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).