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

C13H29IN4O2S2 — CID 111528898

IUPAC1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NC1CCC(SC)C1.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-4-14-13(15-8-5-9-16-21(3,18)19)17-11-6-7-12(10-11)20-2;/h11-12,16H,4-10H2,1-3H3,(H2,14,15,17);1H
InChIKeyAHQIVSYELZFWAT-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.38
Rot. Bonds8

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

1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528898) has the molecular formula C13H29IN4O2S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528898
Molecular FormulaC13H29IN4O2S2
Molecular Weight464.44 g/mol
Exact Mass464.08
IUPAC Name1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NC1CCC(SC)C1.I
InChIInChI=1S/C13H28N4O2S2.HI/c1-4-14-13(15-8-5-9-16-21(3,18)19)17-11-6-7-12(10-11)20-2;/h11-12,16H,4-10H2,1-3H3,(H2,14,15,17);1H
InChIKeyAHQIVSYELZFWAT-UHFFFAOYSA-N
XLogP1.38
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.38
H-Bond Donors ≤ 53
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-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530430
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
3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-propylpropanamide
CID 111529779
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
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530041
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530391

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528898) is 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CCCNS(C)(=O)=O)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is AHQIVSYELZFWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S2.HI/c1-4-14-13(15-8-5-9-16-21(3,18)19)17-11-6-7-12(10-11)20-2;/h11-12,16H,4-10H2,1-3H3,(H2,14,15,17);1H.
What are the key properties of 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).