1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C15H33IN4O2S2 — CID 111530430

IUPAC1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCC(SC)C1.I
InChIInChI=1S/C15H32N4O2S2.HI/c1-5-16-15(18-13-8-9-14(12-13)22-3)17-10-7-11-19(6-2)23(4,20)21;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyYHFNHFSBMORBEB-UHFFFAOYSA-N
MW492.49 g/mol
LogP2.12
Rot. Bonds9

About 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530430) has the molecular formula C15H33IN4O2S2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530430
Molecular FormulaC15H33IN4O2S2
Molecular Weight492.49 g/mol
Exact Mass492.11
IUPAC Name1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCC(SC)C1.I
InChIInChI=1S/C15H32N4O2S2.HI/c1-5-16-15(18-13-8-9-14(12-13)22-3)17-10-7-11-19(6-2)23(4,20)21;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyYHFNHFSBMORBEB-UHFFFAOYSA-N
XLogP2.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.12
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-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)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-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528898
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530743
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328494
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530688
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529300
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530294
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111530760

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530430) is 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is YHFNHFSBMORBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S2.HI/c1-5-16-15(18-13-8-9-14(12-13)22-3)17-10-7-11-19(6-2)23(4,20)21;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 492.49 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).