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

C17H24FN5OS — CID 111989443

IUPAC2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C17H24FN5OS/c1-4-19-16(20-9-14-11-25-17(22-14)23(2)3)21-10-15(24)12-5-7-13(18)8-6-12/h5-8,11,15,24H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyHQYWCYXEOGNZJF-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.14
Rot. Bonds7

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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111989443) has the molecular formula C17H24FN5OS and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111989443
Molecular FormulaC17H24FN5OS
Molecular Weight365.48 g/mol
Exact Mass365.17
IUPAC Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C17H24FN5OS/c1-4-19-16(20-9-14-11-25-17(22-14)23(2)3)21-10-15(24)12-5-7-13(18)8-6-12/h5-8,11,15,24H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyHQYWCYXEOGNZJF-UHFFFAOYSA-N
XLogP2.14
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 109492627
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-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111964520
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109493504
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986428
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111964736
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 86778954
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-methoxyethyl)guanidine
CID 111963881
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-hexylguanidine;hydroiodide
CID 111964256

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111989443) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is CCN/C(=N\Cc1csc(N(C)C)n1)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is HQYWCYXEOGNZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5OS/c1-4-19-16(20-9-14-11-25-17(22-14)23(2)3)21-10-15(24)12-5-7-13(18)8-6-12/h5-8,11,15,24H,4,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111989443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).