3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C17H24FIN4S — CID 111514283

IUPAC3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)N(C)Cc2cccc(F)c2)s1.I
InChIInChI=1S/C17H23FN4S.HI/c1-4-15-11-21-16(23-15)8-9-20-17(19-2)22(3)12-13-6-5-7-14(18)10-13;/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,19,20);1H
InChIKeyFEIFKZCVUSJPAI-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.71
Rot. Bonds6

About 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111514283) has the molecular formula C17H24FIN4S and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111514283
Molecular FormulaC17H24FIN4S
Molecular Weight462.38 g/mol
Exact Mass462.08
IUPAC Name3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)N(C)Cc2cccc(F)c2)s1.I
InChIInChI=1S/C17H23FN4S.HI/c1-4-15-11-21-16(23-15)8-9-20-17(19-2)22(3)12-13-6-5-7-14(18)10-13;/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,19,20);1H
InChIKeyFEIFKZCVUSJPAI-UHFFFAOYSA-N
XLogP3.71
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111517855
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111285722
N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111531754
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
methyl 4-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111285788
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
3-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119131427
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111514283) is 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)N(C)Cc2cccc(F)c2)s1.I.
What is the InChIKey of 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is FEIFKZCVUSJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4S.HI/c1-4-15-11-21-16(23-15)8-9-20-17(19-2)22(3)12-13-6-5-7-14(18)10-13;/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111514283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).