1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C16H22FIN4OS — CID 111681181

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C16H21FN4OS.HI/c1-11(22-14-6-4-5-13(17)7-14)8-20-16(18-3)21-10-15-9-19-12(2)23-15;/h4-7,9,11H,8,10H2,1-3H3,(H2,18,20,21);1H
InChIKeyRSQCKRRQADURPJ-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.34
Rot. Bonds6

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111681181) has the molecular formula C16H22FIN4OS and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111681181
Molecular FormulaC16H22FIN4OS
Molecular Weight464.35 g/mol
Exact Mass464.05
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C16H21FN4OS.HI/c1-11(22-14-6-4-5-13(17)7-14)8-20-16(18-3)21-10-15-9-19-12(2)23-15;/h4-7,9,11H,8,10H2,1-3H3,(H2,18,20,21);1H
InChIKeyRSQCKRRQADURPJ-UHFFFAOYSA-N
XLogP3.34
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111679205
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111681476
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 109404405
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111680912
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111681181) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnc(C)s1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is RSQCKRRQADURPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS.HI/c1-11(22-14-6-4-5-13(17)7-14)8-20-16(18-3)21-10-15-9-19-12(2)23-15;/h4-7,9,11H,8,10H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111681181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).