4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide

C17H23FIN5S2 — CID 111812281

IUPAC4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCSc1nccs1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FN5S2.HI/c18-14-2-4-15(5-3-14)22-8-10-23(11-9-22)16(19)20-6-1-12-24-17-21-7-13-25-17;/h2-5,7,13H,1,6,8-12H2,(H2,19,20);1H
InChIKeyLGBIDRBACVTNGF-UHFFFAOYSA-N
MW507.44 g/mol
LogP3.52
Rot. Bonds6

About 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111812281) has the molecular formula C17H23FIN5S2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111812281
Molecular FormulaC17H23FIN5S2
Molecular Weight507.44 g/mol
Exact Mass507.04
IUPAC Name4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCSc1nccs1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FN5S2.HI/c18-14-2-4-15(5-3-14)22-8-10-23(11-9-22)16(19)20-6-1-12-24-17-21-7-13-25-17;/h2-5,7,13H,1,6,8-12H2,(H2,19,20);1H
InChIKeyLGBIDRBACVTNGF-UHFFFAOYSA-N
XLogP3.52
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111465995
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111059813
N'-[3-(4-fluorophenyl)sulfanylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111027849
N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111821257
N'-(3-butoxypropyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111025856
4-(4-fluorophenyl)-N'-(4-propan-2-yloxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 110029201

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111812281) is 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCCSc1nccs1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LGBIDRBACVTNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5S2.HI/c18-14-2-4-15(5-3-14)22-8-10-23(11-9-22)16(19)20-6-1-12-24-17-21-7-13-25-17;/h2-5,7,13H,1,6,8-12H2,(H2,19,20);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111812281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).