1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide

C15H32IN3O3S — CID 111240150

IUPAC1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC1CCS(=O)(=O)C1)NCC.I
InChIInChI=1S/C15H31N3O3S.HI/c1-3-5-9-21-10-6-8-17-15(16-4-2)18-12-14-7-11-22(19,20)13-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyABRHKLBQRAUJEB-UHFFFAOYSA-N
MW461.41 g/mol
LogP1.80
Rot. Bonds10

About 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide

1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111240150) has the molecular formula C15H32IN3O3S and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111240150
Molecular FormulaC15H32IN3O3S
Molecular Weight461.41 g/mol
Exact Mass461.12
IUPAC Name1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC1CCS(=O)(=O)C1)NCC.I
InChIInChI=1S/C15H31N3O3S.HI/c1-3-5-9-21-10-6-8-17-15(16-4-2)18-12-14-7-11-22(19,20)13-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyABRHKLBQRAUJEB-UHFFFAOYSA-N
XLogP1.80
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 51.80
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-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971492
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
1-[3-(azepan-1-yl)propyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111325169
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
CID 111691280
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311313
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
CID 111212745
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111240150) is 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCCCOCCCN/C(=N/CC1CCS(=O)(=O)C1)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ABRHKLBQRAUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3S.HI/c1-3-5-9-21-10-6-8-17-15(16-4-2)18-12-14-7-11-22(19,20)13-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 461.41 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111240150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).