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

C18H28IN3O2S — CID 111141182

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-17(21-16-9-12-24(22,23)13-16)20-14-18(10-5-6-11-18)15-7-3-2-4-8-15;/h2-4,7-8,16H,5-6,9-14H2,1H3,(H2,19,20,21);1H
InChIKeyOEPNFVGXOUUESC-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.47
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111141182) has the molecular formula C18H28IN3O2S and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111141182
Molecular FormulaC18H28IN3O2S
Molecular Weight477.41 g/mol
Exact Mass477.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-17(21-16-9-12-24(22,23)13-16)20-14-18(10-5-6-11-18)15-7-3-2-4-8-15;/h2-4,7-8,16H,5-6,9-14H2,1H3,(H2,19,20,21);1H
InChIKeyOEPNFVGXOUUESC-UHFFFAOYSA-N
XLogP2.47
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111140469
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111143299
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318989
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111141182) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2)CCCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is OEPNFVGXOUUESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.HI/c1-19-17(21-16-9-12-24(22,23)13-16)20-14-18(10-5-6-11-18)15-7-3-2-4-8-15;/h2-4,7-8,16H,5-6,9-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111141182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).