1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H19F3IN3OS — CID 111714151

IUPAC1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1sccc1C)NCc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C16H18F3N3OS.HI/c1-10-6-7-24-14(10)9-22-16(20-2)21-8-11-12(17)4-3-5-13(11)23-15(18)19;/h3-7,15H,8-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyUJXDODLBSFQZLP-UHFFFAOYSA-N
MW485.31 g/mol
LogP4.28
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111714151) has the molecular formula C16H19F3IN3OS and a molecular weight of 485.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111714151
Molecular FormulaC16H19F3IN3OS
Molecular Weight485.31 g/mol
Exact Mass485.02
IUPAC Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1sccc1C)NCc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C16H18F3N3OS.HI/c1-10-6-7-24-14(10)9-22-16(20-2)21-8-11-12(17)4-3-5-13(11)23-15(18)19;/h3-7,15H,8-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyUJXDODLBSFQZLP-UHFFFAOYSA-N
XLogP4.28
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 54.28
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-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111714163
1-butan-2-yl-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545326
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111714285
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111714414
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111714401
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111714308
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892866
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111566736
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111714380
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111714423
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111714283
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111714151) is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1sccc1C)NCc1c(F)cccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is UJXDODLBSFQZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS.HI/c1-10-6-7-24-14(10)9-22-16(20-2)21-8-11-12(17)4-3-5-13(11)23-15(18)19;/h3-7,15H,8-9H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.31 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111714151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).