1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

C16H22FIN4S2 — CID 111832018

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCSc1nccs1)NCCc1cccc(F)c1.I
InChIInChI=1S/C16H21FN4S2.HI/c1-18-15(19-7-3-10-22-16-21-9-11-23-16)20-8-6-13-4-2-5-14(17)12-13;/h2,4-5,9,11-12H,3,6-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyIXVYWRWFCCQSJP-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.79
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 111832018) has the molecular formula C16H22FIN4S2 and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID111832018
Molecular FormulaC16H22FIN4S2
Molecular Weight480.42 g/mol
Exact Mass480.03
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCSc1nccs1)NCCc1cccc(F)c1.I
InChIInChI=1S/C16H21FN4S2.HI/c1-18-15(19-7-3-10-22-16-21-9-11-23-16)20-8-6-13-4-2-5-14(17)12-13;/h2,4-5,9,11-12H,3,6-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyIXVYWRWFCCQSJP-UHFFFAOYSA-N
XLogP3.79
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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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Related Compounds

1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828224
1-[(3-chlorophenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111828225
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111829919
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111831224
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
2-methyl-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832527
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260298
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111828916
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111395008
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519028

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (CID 111832018) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is C/N=C(\NCCCSc1nccs1)NCCc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is IXVYWRWFCCQSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S2.HI/c1-18-15(19-7-3-10-22-16-21-9-11-23-16)20-8-6-13-4-2-5-14(17)12-13;/h2,4-5,9,11-12H,3,6-8,10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111832018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).