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

C18H27FIN5S — CID 111524447

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C18H26FN5S.HI/c1-5-20-18(23-12-17-21-10-13(2)25-17)22-11-16(24(3)4)14-7-6-8-15(19)9-14;/h6-10,16H,5,11-12H2,1-4H3,(H2,20,22,23);1H
InChIKeyFPGFYTKWQWSPGU-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.57
Rot. Bonds7

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

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111524447) has the molecular formula C18H27FIN5S and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111524447
Molecular FormulaC18H27FIN5S
Molecular Weight491.42 g/mol
Exact Mass491.10
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C18H26FN5S.HI/c1-5-20-18(23-12-17-21-10-13(2)25-17)22-11-16(24(3)4)14-7-6-8-15(19)9-14;/h6-10,16H,5,11-12H2,1-4H3,(H2,20,22,23);1H
InChIKeyFPGFYTKWQWSPGU-UHFFFAOYSA-N
XLogP3.57
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.57
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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523549
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180530
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535748
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938328
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111879154
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522182
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515946
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418370
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515674
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522453
1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111524447) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCC(c1cccc(F)c1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FPGFYTKWQWSPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5S.HI/c1-5-20-18(23-12-17-21-10-13(2)25-17)22-11-16(24(3)4)14-7-6-8-15(19)9-14;/h6-10,16H,5,11-12H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).