1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C17H20F2IN3S — CID 111902180

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(SC)cc1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C17H19F2N3S.HI/c1-20-17(21-10-12-3-6-15(23-2)7-4-12)22-11-13-9-14(18)5-8-16(13)19;/h3-9H,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyXQSIOBVCHYGARU-UHFFFAOYSA-N
MW463.34 g/mol
LogP4.17
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111902180) has the molecular formula C17H20F2IN3S and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111902180
Molecular FormulaC17H20F2IN3S
Molecular Weight463.34 g/mol
Exact Mass463.04
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(SC)cc1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C17H19F2N3S.HI/c1-20-17(21-10-12-3-6-15(23-2)7-4-12)22-11-13-9-14(18)5-8-16(13)19;/h3-9H,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyXQSIOBVCHYGARU-UHFFFAOYSA-N
XLogP4.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734
4-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111903408
1-[(2,5-difluorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903242
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111901729
1-[(2,5-difluorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902398
1-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903470
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111902075
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111901875
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111902180) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(SC)cc1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XQSIOBVCHYGARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3S.HI/c1-20-17(21-10-12-3-6-15(23-2)7-4-12)22-11-13-9-14(18)5-8-16(13)19;/h3-9H,10-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 463.34 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111902180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).