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

C15H21F3IN3O2S — CID 111268366

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H20F3N3O2S.HI/c1-19-14(21-9-12-5-6-24(22,23)10-12)20-8-11-3-2-4-13(7-11)15(16,17)18;/h2-4,7,12H,5-6,8-10H2,1H3,(H2,19,20,21);1H
InChIKeyORUGHOSYHRUJLD-UHFFFAOYSA-N
MW491.32 g/mol
LogP2.42
Rot. Bonds4

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

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111268366) has the molecular formula C15H21F3IN3O2S and a molecular weight of 491.32 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111268366
Molecular FormulaC15H21F3IN3O2S
Molecular Weight491.32 g/mol
Exact Mass491.04
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H20F3N3O2S.HI/c1-19-14(21-9-12-5-6-24(22,23)10-12)20-8-11-3-2-4-13(7-11)15(16,17)18;/h2-4,7,12H,5-6,8-10H2,1H3,(H2,19,20,21);1H
InChIKeyORUGHOSYHRUJLD-UHFFFAOYSA-N
XLogP2.42
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 52.42
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'}

Analyze 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267241
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]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464667
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111844968
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395840
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690443
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111268366) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ORUGHOSYHRUJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S.HI/c1-19-14(21-9-12-5-6-24(22,23)10-12)20-8-11-3-2-4-13(7-11)15(16,17)18;/h2-4,7,12H,5-6,8-10H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 491.32 g/mol, XLogP of 2.42, 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)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111268366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).