1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C14H21F3IN3O2S — CID 111299910

IUPAC1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O2S.HI/c1-18-13(19-8-9-23(3,21)22)20(2)10-11-4-6-12(7-5-11)14(15,16)17;/h4-7H,8-10H2,1-3H3,(H,18,19);1H
InChIKeyFMYJVBVDWMHVEL-UHFFFAOYSA-N
MW479.31 g/mol
LogP2.38
Rot. Bonds5

About 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111299910) has the molecular formula C14H21F3IN3O2S and a molecular weight of 479.31 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111299910
Molecular FormulaC14H21F3IN3O2S
Molecular Weight479.31 g/mol
Exact Mass479.04
IUPAC Name1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H20F3N3O2S.HI/c1-18-13(19-8-9-23(3,21)22)20(2)10-11-4-6-12(7-5-11)14(15,16)17;/h4-7H,8-10H2,1-3H3,(H,18,19);1H
InChIKeyFMYJVBVDWMHVEL-UHFFFAOYSA-N
XLogP2.38
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

3-[2-(benzenesulfonyl)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299600
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
3-(3-benzylsulfonylpropyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300066
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111289462
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111299996
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111299910) is 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCS(C)(=O)=O)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FMYJVBVDWMHVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2S.HI/c1-18-13(19-8-9-23(3,21)22)20(2)10-11-4-6-12(7-5-11)14(15,16)17;/h4-7H,8-10H2,1-3H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 479.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).