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

C16H32IN3O3S — CID 111756895

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(CN/C(=N\C)NC2CCS(=O)(=O)C2)CCCCC1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-3-10-22-16(8-5-4-6-9-16)13-18-15(17-2)19-14-7-11-23(20,21)12-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyMUAXYOIUUWFXGZ-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.09
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111756895) has the molecular formula C16H32IN3O3S and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111756895
Molecular FormulaC16H32IN3O3S
Molecular Weight473.42 g/mol
Exact Mass473.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(CN/C(=N\C)NC2CCS(=O)(=O)C2)CCCCC1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-3-10-22-16(8-5-4-6-9-16)13-18-15(17-2)19-14-7-11-23(20,21)12-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyMUAXYOIUUWFXGZ-UHFFFAOYSA-N
XLogP2.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.09
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)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111756887
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111141182
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111143299
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111140323
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-(1-methoxypropan-2-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine
CID 111756964
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (CID 111756895) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is CCCOC1(CN/C(=N\C)NC2CCS(=O)(=O)C2)CCCCC1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is MUAXYOIUUWFXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S.HI/c1-3-10-22-16(8-5-4-6-9-16)13-18-15(17-2)19-14-7-11-23(20,21)12-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 2.09, 6 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)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111756895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).