1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C17H22F3IN4S — CID 111515992

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NC(C)c2cccc(C(F)(F)F)c2)s1.I
InChIInChI=1S/C17H21F3N4S.HI/c1-4-14-9-22-15(25-14)10-23-16(21-3)24-11(2)12-6-5-7-13(8-12)17(18,19)20;/h5-9,11H,4,10H2,1-3H3,(H2,21,23,24);1H
InChIKeyDZDRLZBNPKNVPC-UHFFFAOYSA-N
MW498.36 g/mol
LogP4.77
Rot. Bonds5

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111515992) has the molecular formula C17H22F3IN4S and a molecular weight of 498.36 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111515992
Molecular FormulaC17H22F3IN4S
Molecular Weight498.36 g/mol
Exact Mass498.06
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NC(C)c2cccc(C(F)(F)F)c2)s1.I
InChIInChI=1S/C17H21F3N4S.HI/c1-4-14-9-22-15(25-14)10-23-16(21-3)24-11(2)12-6-5-7-13(8-12)17(18,19)20;/h5-9,11H,4,10H2,1-3H3,(H2,21,23,24);1H
InChIKeyDZDRLZBNPKNVPC-UHFFFAOYSA-N
XLogP4.77
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.77
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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111515962
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 75468565
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513813
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111324103
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111535790
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518632
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
N-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111534371
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111511522

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111515992) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NC(C)c2cccc(C(F)(F)F)c2)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is DZDRLZBNPKNVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4S.HI/c1-4-14-9-22-15(25-14)10-23-16(21-3)24-11(2)12-6-5-7-13(8-12)17(18,19)20;/h5-9,11H,4,10H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 498.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111515992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).