2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C15H17BrF2IN3OS — CID 111095421

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)ccc1OC(F)F)NCCc1cccs1
InChIInChI=1S/C15H16BrF2N3OS.HI/c16-11-3-4-13(22-14(17)18)10(8-11)9-21-15(19)20-6-5-12-2-1-7-23-12;/h1-4,7-8,14H,5-6,9H2,(H3,19,20,21);1H
InChIKeyAWJIAYZFZJZUPI-UHFFFAOYSA-N
MW532.19 g/mol
LogP4.38
Rot. Bonds7

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111095421) has the molecular formula C15H17BrF2IN3OS and a molecular weight of 532.19 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111095421
Molecular FormulaC15H17BrF2IN3OS
Molecular Weight532.19 g/mol
Exact Mass530.93
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)ccc1OC(F)F)NCCc1cccs1
InChIInChI=1S/C15H16BrF2N3OS.HI/c16-11-3-4-13(22-14(17)18)10(8-11)9-21-15(19)20-6-5-12-2-1-7-23-12;/h1-4,7-8,14H,5-6,9H2,(H3,19,20,21);1H
InChIKeyAWJIAYZFZJZUPI-UHFFFAOYSA-N
XLogP4.38
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.19
LogP ≤ 54.38
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

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111758113
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111095412
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111095445
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045994
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111095427
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
CID 111758075
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863087
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111095421) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1cc(Br)ccc1OC(F)F)NCCc1cccs1.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is AWJIAYZFZJZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2N3OS.HI/c16-11-3-4-13(22-14(17)18)10(8-11)9-21-15(19)20-6-5-12-2-1-7-23-12;/h1-4,7-8,14H,5-6,9H2,(H3,19,20,21);1H.
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 532.19 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111095421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).