2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C17H26IN5O2S — CID 111142752

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H25N5O2S.HI/c1-2-18-17(21-14-8-11-25(23,24)12-14)19-9-5-10-22-13-20-15-6-3-4-7-16(15)22;/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H2,18,19,21);1H
InChIKeyWNZGEXOFRXPRSC-UHFFFAOYSA-N
MW491.40 g/mol
LogP1.79
Rot. Bonds6

About 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111142752) has the molecular formula C17H26IN5O2S and a molecular weight of 491.40 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111142752
Molecular FormulaC17H26IN5O2S
Molecular Weight491.40 g/mol
Exact Mass491.09
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H25N5O2S.HI/c1-2-18-17(21-14-8-11-25(23,24)12-14)19-9-5-10-22-13-20-15-6-3-4-7-16(15)22;/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H2,18,19,21);1H
InChIKeyWNZGEXOFRXPRSC-UHFFFAOYSA-N
XLogP1.79
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111141216
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189338
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine
CID 111141217
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438636
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 60708513
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143011
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209996

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111142752) is 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCn1cnc2ccccc21)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is WNZGEXOFRXPRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S.HI/c1-2-18-17(21-14-8-11-25(23,24)12-14)19-9-5-10-22-13-20-15-6-3-4-7-16(15)22;/h3-4,6-7,13-14H,2,5,8-12H2,1H3,(H2,18,19,21);1H.
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 491.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111142752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).