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

C18H25FIN5S — CID 111101386

IUPACN'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C/N=C(\N)N1CCN(c2nccs2)CC1)c1ccc(F)cc1.I
InChIInChI=1S/C18H24FN5S.HI/c1-18(2,14-3-5-15(19)6-4-14)13-22-16(20)23-8-10-24(11-9-23)17-21-7-12-25-17;/h3-7,12H,8-11,13H2,1-2H3,(H2,20,22);1H
InChIKeyKJUXUVAPHRYHJI-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.31
Rot. Bonds4

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

N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111101386) has the molecular formula C18H25FIN5S and a molecular weight of 489.40 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111101386
Molecular FormulaC18H25FIN5S
Molecular Weight489.40 g/mol
Exact Mass489.09
IUPAC NameN'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(C)(C/N=C(\N)N1CCN(c2nccs2)CC1)c1ccc(F)cc1.I
InChIInChI=1S/C18H24FN5S.HI/c1-18(2,14-3-5-15(19)6-4-14)13-22-16(20)23-8-10-24(11-9-23)17-21-7-12-25-17;/h3-7,12H,8-11,13H2,1-2H3,(H2,20,22);1H
InChIKeyKJUXUVAPHRYHJI-UHFFFAOYSA-N
XLogP3.31
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

N'-[2-methyl-2-(4-methylphenyl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111101303
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[2-(dimethylamino)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111028763
N'-(2-methoxy-2-methylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111814741
N'-[(4-tert-butylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111045490
N'-[2-(4-fluorophenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820342
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111757958
4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111027405
N'-(2-methoxy-3,3-dimethylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111757959
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111101386) is N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CC(C)(C/N=C(\N)N1CCN(c2nccs2)CC1)c1ccc(F)cc1.I.
What is the InChIKey of N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KJUXUVAPHRYHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5S.HI/c1-18(2,14-3-5-15(19)6-4-14)13-22-16(20)23-8-10-24(11-9-23)17-21-7-12-25-17;/h3-7,12H,8-11,13H2,1-2H3,(H2,20,22);1H.
What are the key properties of N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111101386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).