2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C14H22F2IN3OS — CID 111344686

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCCSC.I
InChIInChI=1S/C14H21F2N3OS.HI/c1-3-17-14(18-7-8-21-2)19-10-11-5-4-6-12(9-11)20-13(15)16;/h4-6,9,13H,3,7-8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyRHEZFGODBVFAKN-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.32
Rot. Bonds8

About 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344686) has the molecular formula C14H22F2IN3OS and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344686
Molecular FormulaC14H22F2IN3OS
Molecular Weight445.32 g/mol
Exact Mass445.05
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NCCSC.I
InChIInChI=1S/C14H21F2N3OS.HI/c1-3-17-14(18-7-8-21-2)19-10-11-5-4-6-12(9-11)20-13(15)16;/h4-6,9,13H,3,7-8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyRHEZFGODBVFAKN-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346058
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895293
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345295
1-benzyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110953456
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111232203
3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634354
2-[[3-(difluoromethoxy)phenyl]methyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine
CID 111563786
1-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670512
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111228181

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344686) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC(F)F)c1)NCCSC.I.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is RHEZFGODBVFAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3OS.HI/c1-3-17-14(18-7-8-21-2)19-10-11-5-4-6-12(9-11)20-13(15)16;/h4-6,9,13H,3,7-8,10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 445.32 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).