1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C15H23FIN3O2S — CID 111395840

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H22FN3O2S.HI/c1-17-15(19-10-13-6-8-22(20,21)11-13)18-7-5-12-3-2-4-14(16)9-12;/h2-4,9,13H,5-8,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyZYFSHBKKWNEMCR-UHFFFAOYSA-N
MW455.34 g/mol
LogP1.59
Rot. Bonds5

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111395840) has the molecular formula C15H23FIN3O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111395840
Molecular FormulaC15H23FIN3O2S
Molecular Weight455.34 g/mol
Exact Mass455.05
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H22FN3O2S.HI/c1-17-15(19-10-13-6-8-22(20,21)11-13)18-7-5-12-3-2-4-14(16)9-12;/h2-4,9,13H,5-8,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyZYFSHBKKWNEMCR-UHFFFAOYSA-N
XLogP1.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 51.59
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)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295918
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268366
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111396643
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395952
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111869556
1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110958992
N-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111394718
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111395840) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(F)c1)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZYFSHBKKWNEMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2S.HI/c1-17-15(19-10-13-6-8-22(20,21)11-13)18-7-5-12-3-2-4-14(16)9-12;/h2-4,9,13H,5-8,10-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 1.59, 5 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)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111395840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).