1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C15H20F3IN4O2S — CID 111617810

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H19F3N4O2S.HI/c1-19-14(20-5-3-6-23-9-11-4-2-7-24-11)21-8-13-22-12(10-25-13)15(16,17)18;/h2,4,7,10H,3,5-6,8-9H2,1H3,(H2,19,20,21);1H
InChIKeyYUOCRETYAMXBDI-UHFFFAOYSA-N
MW504.32 g/mol
LogP3.64
Rot. Bonds8

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617810) has the molecular formula C15H20F3IN4O2S and a molecular weight of 504.32 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111617810
Molecular FormulaC15H20F3IN4O2S
Molecular Weight504.32 g/mol
Exact Mass504.03
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C15H19F3N4O2S.HI/c1-19-14(20-5-3-6-23-9-11-4-2-7-24-11)21-8-13-22-12(10-25-13)15(16,17)18;/h2,4,7,10H,3,5-6,8-9H2,1H3,(H2,19,20,21);1H
InChIKeyYUOCRETYAMXBDI-UHFFFAOYSA-N
XLogP3.64
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617810) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is YUOCRETYAMXBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2S.HI/c1-19-14(20-5-3-6-23-9-11-4-2-7-24-11)21-8-13-22-12(10-25-13)15(16,17)18;/h2,4,7,10H,3,5-6,8-9H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 504.32 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).