N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C13H23N5S2 — CID 111816554

IUPACN'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCSCCCC/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H23N5S2/c1-19-10-3-2-4-15-12(14)17-6-8-18(9-7-17)13-16-5-11-20-13/h5,11H,2-4,6-10H2,1H3,(H2,14,15)
InChIKeyRIBBFXWHVKHLPJ-UHFFFAOYSA-N
MW313.50 g/mol
LogP1.72
Rot. Bonds6

About N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111816554) has the molecular formula C13H23N5S2 and a molecular weight of 313.50 g/mol. Its IUPAC name is N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111816554
Molecular FormulaC13H23N5S2
Molecular Weight313.50 g/mol
Exact Mass313.14
IUPAC NameN'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCSCCCC/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H23N5S2/c1-19-10-3-2-4-15-12(14)17-6-8-18(9-7-17)13-16-5-11-20-13/h5,11H,2-4,6-10H2,1H3,(H2,14,15)
InChIKeyRIBBFXWHVKHLPJ-UHFFFAOYSA-N
XLogP1.72
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
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'}

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Related Compounds

N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026985
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
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

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111816554) is N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CSCCCC/N=C(\N)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is RIBBFXWHVKHLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S2/c1-19-10-3-2-4-15-12(14)17-6-8-18(9-7-17)13-16-5-11-20-13/h5,11H,2-4,6-10H2,1H3,(H2,14,15).
What are the key properties of N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 313.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanylbutyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111816554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).