1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C17H26F3IN6OS — CID 111535481

IUPAC1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C17H25F3N6OS.HI/c1-4-12-10-24-13(28-12)11-25-15(21-5-2)23-7-6-16(27,17(18,19)20)14-22-8-9-26(14)3;/h8-10,27H,4-7,11H2,1-3H3,(H2,21,23,25);1H
InChIKeyZEVZQIDCSKSCNN-UHFFFAOYSA-N
MW546.40 g/mol
LogP2.95
Rot. Bonds8

About 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111535481) has the molecular formula C17H26F3IN6OS and a molecular weight of 546.40 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111535481
Molecular FormulaC17H26F3IN6OS
Molecular Weight546.40 g/mol
Exact Mass546.09
IUPAC Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCC(O)(c1nccn1C)C(F)(F)F.I
InChIInChI=1S/C17H25F3N6OS.HI/c1-4-12-10-24-13(28-12)11-25-15(21-5-2)23-7-6-16(27,17(18,19)20)14-22-8-9-26(14)3;/h8-10,27H,4-7,11H2,1-3H3,(H2,21,23,25);1H
InChIKeyZEVZQIDCSKSCNN-UHFFFAOYSA-N
XLogP2.95
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111535481) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCCC(O)(c1nccn1C)C(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is ZEVZQIDCSKSCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6OS.HI/c1-4-12-10-24-13(28-12)11-25-15(21-5-2)23-7-6-16(27,17(18,19)20)14-22-8-9-26(14)3;/h8-10,27H,4-7,11H2,1-3H3,(H2,21,23,25);1H.
What are the key properties of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[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 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111535481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).