3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C17H26F3IN6OS — CID 109424751

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H25F3N6OS.HI/c1-5-21-15(26(4)10-13-11-28-12(2)24-13)23-7-6-16(27,17(18,19)20)14-22-8-9-25(14)3;/h8-9,11,27H,5-7,10H2,1-4H3,(H,21,23);1H
InChIKeyLLCYZBGCKRHAHH-UHFFFAOYSA-N
MW546.40 g/mol
LogP3.04
Rot. Bonds7

About 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 109424751) has the molecular formula C17H26F3IN6OS and a molecular weight of 546.40 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID109424751
Molecular FormulaC17H26F3IN6OS
Molecular Weight546.40 g/mol
Exact Mass546.09
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H25F3N6OS.HI/c1-5-21-15(26(4)10-13-11-28-12(2)24-13)23-7-6-16(27,17(18,19)20)14-22-8-9-25(14)3;/h8-9,11,27H,5-7,10H2,1-4H3,(H,21,23);1H
InChIKeyLLCYZBGCKRHAHH-UHFFFAOYSA-N
XLogP3.04
TPSA78.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110952015
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111287646
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111273007
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111286495
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109421802
2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425223
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109424333
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109423057
1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 119118319
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 109424751) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is LLCYZBGCKRHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6OS.HI/c1-5-21-15(26(4)10-13-11-28-12(2)24-13)23-7-6-16(27,17(18,19)20)14-22-8-9-25(14)3;/h8-9,11,27H,5-7,10H2,1-4H3,(H,21,23);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 546.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109424751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).