2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C16H19BrF3IN4S — CID 111977765

IUPAC2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H18BrF3N4S.HI/c1-2-21-15(23-9-11-3-5-12(17)6-4-11)22-8-7-14-24-13(10-25-14)16(18,19)20;/h3-6,10H,2,7-9H2,1H3,(H2,21,22,23);1H
InChIKeyXNIZPYQKJCOTKN-UHFFFAOYSA-N
MW563.23 g/mol
LogP4.84
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111977765) has the molecular formula C16H19BrF3IN4S and a molecular weight of 563.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111977765
Molecular FormulaC16H19BrF3IN4S
Molecular Weight563.23 g/mol
Exact Mass561.95
IUPAC Name2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C16H18BrF3N4S.HI/c1-2-21-15(23-9-11-3-5-12(17)6-4-11)22-8-7-14-24-13(10-25-14)16(18,19)20;/h3-6,10H,2,7-9H2,1H3,(H2,21,22,23);1H
InChIKeyXNIZPYQKJCOTKN-UHFFFAOYSA-N
XLogP4.84
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.23
LogP ≤ 54.84
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-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687849
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689173
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689174
1-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689370
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689164
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688207
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689953
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
1-ethyl-2-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689949

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111977765) is 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is XNIZPYQKJCOTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N4S.HI/c1-2-21-15(23-9-11-3-5-12(17)6-4-11)22-8-7-14-24-13(10-25-14)16(18,19)20;/h3-6,10H,2,7-9H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 563.23 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111977765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).