1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide

C17H34IN3O2S — CID 111608625

IUPAC1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCCCC1CCCC1.I
InChIInChI=1S/C17H33N3O2S.HI/c1-2-18-17(20-13-16-10-12-23(21,22)14-16)19-11-6-5-9-15-7-3-4-8-15;/h15-16H,2-14H2,1H3,(H2,18,19,20);1H
InChIKeyBHVHNFLFWAFLOE-UHFFFAOYSA-N
MW471.45 g/mol
LogP2.95
Rot. Bonds8

About 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide

1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111608625) has the molecular formula C17H34IN3O2S and a molecular weight of 471.45 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111608625
Molecular FormulaC17H34IN3O2S
Molecular Weight471.45 g/mol
Exact Mass471.14
IUPAC Name1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCCCC1CCCC1.I
InChIInChI=1S/C17H33N3O2S.HI/c1-2-18-17(20-13-16-10-12-23(21,22)14-16)19-11-6-5-9-15-7-3-4-8-15;/h15-16H,2-14H2,1H3,(H2,18,19,20);1H
InChIKeyBHVHNFLFWAFLOE-UHFFFAOYSA-N
XLogP2.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
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
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
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-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111608625) is 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCCCC1CCCC1.I.
What is the InChIKey of 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is BHVHNFLFWAFLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2S.HI/c1-2-18-17(20-13-16-10-12-23(21,22)14-16)19-11-6-5-9-15-7-3-4-8-15;/h15-16H,2-14H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide?
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 471.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111608625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).