2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide

C13H28IN3O2S — CID 111128616

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC1CCS(=O)(=O)C1)NCC.I
InChIInChI=1S/C13H27N3O2S.HI/c1-3-5-6-8-15-13(14-4-2)16-10-12-7-9-19(17,18)11-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyLHOJDKVXGGAXAM-UHFFFAOYSA-N
MW417.36 g/mol
LogP1.78
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide (PubChem CID 111128616) has the molecular formula C13H28IN3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
PubChem CID111128616
Molecular FormulaC13H28IN3O2S
Molecular Weight417.36 g/mol
Exact Mass417.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC1CCS(=O)(=O)C1)NCC.I
InChIInChI=1S/C13H27N3O2S.HI/c1-3-5-6-8-15-13(14-4-2)16-10-12-7-9-19(17,18)11-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyLHOJDKVXGGAXAM-UHFFFAOYSA-N
XLogP1.78
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 51.78
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

1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
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-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
CID 111212745
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
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
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 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide (CID 111128616) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/CC1CCS(=O)(=O)C1)NCC.I.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
The InChIKey is LHOJDKVXGGAXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S.HI/c1-3-5-6-8-15-13(14-4-2)16-10-12-7-9-19(17,18)11-12;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide has a molecular weight of 417.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).