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

C16H32IN3O2S — CID 111792455

IUPAC2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCC1CCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-2-17-16(19-15-10-12-22(20,21)13-15)18-11-6-5-9-14-7-3-4-8-14;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyZGRSDTLIIBAAQN-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.71
Rot. Bonds7

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

2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111792455) has the molecular formula C16H32IN3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111792455
Molecular FormulaC16H32IN3O2S
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCC1CCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H31N3O2S.HI/c1-2-17-16(19-15-10-12-22(20,21)13-15)18-11-6-5-9-14-7-3-4-8-14;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyZGRSDTLIIBAAQN-UHFFFAOYSA-N
XLogP2.71
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.71
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-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141911
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-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111142673
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-cyclopentyl-2-(3-cyclopropylpropyl)-3-ethylguanidine;hydroiodide
CID 111790884
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111792455) is 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCCC1CCCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is ZGRSDTLIIBAAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2S.HI/c1-2-17-16(19-15-10-12-22(20,21)13-15)18-11-6-5-9-14-7-3-4-8-14;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 457.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111792455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).