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

C17H24FIN6S — CID 110032223

IUPACN'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCNc1cccc(F)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H23FN6S.HI/c18-14-3-1-4-15(13-14)20-5-2-6-21-16(19)23-8-10-24(11-9-23)17-22-7-12-25-17;/h1,3-4,7,12-13,20H,2,5-6,8-11H2,(H2,19,21);1H
InChIKeySQJBWFQQDQFJQW-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.84
Rot. Bonds6

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

N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110032223) has the molecular formula C17H24FIN6S and a molecular weight of 490.39 g/mol. Its IUPAC name is N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID110032223
Molecular FormulaC17H24FIN6S
Molecular Weight490.39 g/mol
Exact Mass490.08
IUPAC NameN'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCNc1cccc(F)c1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H23FN6S.HI/c18-14-3-1-4-15(13-14)20-5-2-6-21-16(19)23-8-10-24(11-9-23)17-22-7-12-25-17;/h1,3-4,7,12-13,20H,2,5-6,8-11H2,(H2,19,21);1H
InChIKeySQJBWFQQDQFJQW-UHFFFAOYSA-N
XLogP2.84
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
N'-[2-(3-fluorophenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111057966
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111059099
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[2-(2,6-dimethylphenoxy)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071317

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 110032223) is N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCCNc1cccc(F)c1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SQJBWFQQDQFJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6S.HI/c18-14-3-1-4-15(13-14)20-5-2-6-21-16(19)23-8-10-24(11-9-23)17-22-7-12-25-17;/h1,3-4,7,12-13,20H,2,5-6,8-11H2,(H2,19,21);1H.
What are the key properties of N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-fluoroanilino)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110032223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).