2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide

C17H25FIN5S — CID 111964520

IUPAC2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C17H24FN5S.HI/c1-4-19-16(20-10-9-13-5-7-14(18)8-6-13)21-11-15-12-24-17(22-15)23(2)3;/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyCDGKZPUUHNQCCE-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.26
Rot. Bonds7

About 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111964520) has the molecular formula C17H25FIN5S and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111964520
Molecular FormulaC17H25FIN5S
Molecular Weight477.39 g/mol
Exact Mass477.09
IUPAC Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C17H24FN5S.HI/c1-4-19-16(20-10-9-13-5-7-14(18)8-6-13)21-11-15-12-24-17(22-15)23(2)3;/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyCDGKZPUUHNQCCE-UHFFFAOYSA-N
XLogP3.26
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.26
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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111964268
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111964404
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791
1-butyl-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964242
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111989443
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111964256
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111963881
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964440
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111229277
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111964441
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111964325
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111964071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111964520) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1csc(N(C)C)n1)NCCc1ccc(F)cc1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CDGKZPUUHNQCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5S.HI/c1-4-19-16(20-10-9-13-5-7-14(18)8-6-13)21-11-15-12-24-17(22-15)23(2)3;/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111964520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).