4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide

C14H25IN6O2S3 — CID 111804825

IUPAC4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)N1CCSCC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H24N6O2S3.HI/c15-13(16-2-12-25(21,22)20-7-10-23-11-8-20)18-3-5-19(6-4-18)14-17-1-9-24-14;/h1,9H,2-8,10-12H2,(H2,15,16);1H
InChIKeyUOIAITTZEUMRMO-UHFFFAOYSA-N
MW532.50 g/mol
LogP0.58
Rot. Bonds5

About 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide

4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111804825) has the molecular formula C14H25IN6O2S3 and a molecular weight of 532.50 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111804825
Molecular FormulaC14H25IN6O2S3
Molecular Weight532.50 g/mol
Exact Mass532.02
IUPAC Name4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)N1CCSCC1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H24N6O2S3.HI/c15-13(16-2-12-25(21,22)20-7-10-23-11-8-20)18-3-5-19(6-4-18)14-17-1-9-24-14;/h1,9H,2-8,10-12H2,(H2,15,16);1H
InChIKeyUOIAITTZEUMRMO-UHFFFAOYSA-N
XLogP0.58
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
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
3-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068258
N'-[(4-sulfamoylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111024568
N'-[2-(tert-butylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803442
N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111089545
N'-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023136
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554
N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071081

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111804825) is 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCS(=O)(=O)N1CCSCC1)N1CCN(c2nccs2)CC1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UOIAITTZEUMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S3.HI/c15-13(16-2-12-25(21,22)20-7-10-23-11-8-20)18-3-5-19(6-4-18)14-17-1-9-24-14;/h1,9H,2-8,10-12H2,(H2,15,16);1H.
What are the key properties of 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide?
4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 532.50 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)-N'-(2-thiomorpholin-4-ylsulfonylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111804825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).