1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine

C18H22FN5S2 — CID 111310990

IUPAC1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H22FN5S2/c1-2-20-17(22-12-15-13-24-9-11-26-18(24)23-15)21-8-3-10-25-16-6-4-14(19)5-7-16/h4-7,9,11,13H,2-3,8,10,12H2,1H3,(H2,20,21,22)
InChIKeyLWAUPCYSWPNKKM-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.77
Rot. Bonds8

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine (PubChem CID 111310990) has the molecular formula C18H22FN5S2 and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
PubChem CID111310990
Molecular FormulaC18H22FN5S2
Molecular Weight391.54 g/mol
Exact Mass391.13
IUPAC Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H22FN5S2/c1-2-20-17(22-12-15-13-24-9-11-26-18(24)23-15)21-8-3-10-25-16-6-4-14(19)5-7-16/h4-7,9,11,13H,2-3,8,10,12H2,1H3,(H2,20,21,22)
InChIKeyLWAUPCYSWPNKKM-UHFFFAOYSA-N
XLogP3.77
TPSA53.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111229277
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111278711
1-tert-butyl-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 110965922
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967423
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 109402266
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111310842
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111624834
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651099
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642623
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111683938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine (CID 111310990) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine is CCN/C(=N\Cc1cn2ccsc2n1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The InChIKey is LWAUPCYSWPNKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5S2/c1-2-20-17(22-12-15-13-24-9-11-26-18(24)23-15)21-8-3-10-25-16-6-4-14(19)5-7-16/h4-7,9,11,13H,2-3,8,10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine has a molecular weight of 391.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine is sourced from PubChem (CID 111310990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).