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

C17H34IN3O3S — CID 111756887

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(C/N=C(\NCC)NC2CCS(=O)(=O)C2)CCCCC1.I
InChIInChI=1S/C17H33N3O3S.HI/c1-3-11-23-17(9-6-5-7-10-17)14-19-16(18-4-2)20-15-8-12-24(21,22)13-15;/h15H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyZALYUNHFMHHFGD-UHFFFAOYSA-N
MW487.45 g/mol
LogP2.48
Rot. Bonds7

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111756887) has the molecular formula C17H34IN3O3S and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111756887
Molecular FormulaC17H34IN3O3S
Molecular Weight487.45 g/mol
Exact Mass487.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(C/N=C(\NCC)NC2CCS(=O)(=O)C2)CCCCC1.I
InChIInChI=1S/C17H33N3O3S.HI/c1-3-11-23-17(9-6-5-7-10-17)14-19-16(18-4-2)20-15-8-12-24(21,22)13-15;/h15H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyZALYUNHFMHHFGD-UHFFFAOYSA-N
XLogP2.48
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111756895
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751
2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140946
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141870
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111143201
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]guanidine
CID 111141363

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (CID 111756887) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is CCCOC1(C/N=C(\NCC)NC2CCS(=O)(=O)C2)CCCCC1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is ZALYUNHFMHHFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S.HI/c1-3-11-23-17(9-6-5-7-10-17)14-19-16(18-4-2)20-15-8-12-24(21,22)13-15;/h15H,3-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 487.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111756887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).