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

C13H23IN4S2 — CID 111465995

IUPAC4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CCCSc2nccs2)CC1.I
InChIInChI=1S/C13H22N4S2.HI/c1-11-3-7-17(8-4-11)12(14)15-5-2-9-18-13-16-6-10-19-13;/h6,10-11H,2-5,7-9H2,1H3,(H2,14,15);1H
InChIKeyJUANRVIFCBNAPV-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.29
Rot. Bonds5

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

4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111465995) has the molecular formula C13H23IN4S2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111465995
Molecular FormulaC13H23IN4S2
Molecular Weight426.39 g/mol
Exact Mass426.04
IUPAC Name4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CCCSc2nccs2)CC1.I
InChIInChI=1S/C13H22N4S2.HI/c1-11-3-7-17(8-4-11)12(14)15-5-2-9-18-13-16-6-10-19-13;/h6,10-11H,2-5,7-9H2,1H3,(H2,14,15);1H
InChIKeyJUANRVIFCBNAPV-UHFFFAOYSA-N
XLogP3.29
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111812281
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
1-cyclopropyl-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111466000
N'-[2-(4-methylpiperidin-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111056721
4-methyl-N'-(4-methylsulfanylbutyl)piperidine-1-carboximidamide
CID 111435807
4-methyl-N'-(2-methylsulfanylethyl)piperidine-1-carboximidamide;hydroiodide
CID 110926968
1-(2-methoxyethyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111465987
4-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 110919520
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpiperidine-1-carboximidamide
CID 110919594
1-(3,5-dimethylphenyl)-2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812284
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816554

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 111465995) is 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/CCCSc2nccs2)CC1.I.
What is the InChIKey of 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is JUANRVIFCBNAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S2.HI/c1-11-3-7-17(8-4-11)12(14)15-5-2-9-18-13-16-6-10-19-13;/h6,10-11H,2-5,7-9H2,1H3,(H2,14,15);1H.
What are the key properties of 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide?
4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 426.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111465995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).