2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine

C13H27N5OS — CID 123762989

IUPAC2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCSCN1CCN(C(=O)CCCCCN=C(N)N)CC1
InChIInChI=1S/C13H27N5OS/c1-20-11-17-7-9-18(10-8-17)12(19)5-3-2-4-6-16-13(14)15/h2-11H2,1H3,(H4,14,15,16)
InChIKeyFBQCTKAIBYNWKS-UHFFFAOYSA-N
MW301.46 g/mol
LogP0.28
Rot. Bonds8

About 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine

2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine (PubChem CID 123762989) has the molecular formula C13H27N5OS and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine.

Molecular Properties

Compound Name2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine
PubChem CID123762989
Molecular FormulaC13H27N5OS
Molecular Weight301.46 g/mol
Exact Mass301.19
IUPAC Name2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCSCN1CCN(C(=O)CCCCCN=C(N)N)CC1
InChIInChI=1S/C13H27N5OS/c1-20-11-17-7-9-18(10-8-17)12(19)5-3-2-4-6-16-13(14)15/h2-11H2,1H3,(H4,14,15,16)
InChIKeyFBQCTKAIBYNWKS-UHFFFAOYSA-N
XLogP0.28
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[6-[4-[dimethyl(methylidene)-λ5-phosphanyl]piperazin-1-yl]-6-oxohexyl]guanidine
CID 90824466
2-[1-[5-(diaminomethylideneamino)pentanoyl]piperidin-3-yl]oxy-2-methylpropanamide
CID 173253387
5-(diaminomethylideneamino)-N-ethylpentanamide
CID 123296097
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
2-(6-methylsulfanylhexyl)guanidine
CID 59806974
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
[4-(6-azidohexanoyl)piperazin-1-yl]methyl 2-methoxyacetate
CID 174985332
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
1-[4-(2-aminoethyl)piperazin-1-yl]nonan-1-one
CID 65449474
2-[8-[5-(diaminomethylideneamino)pentanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 22975624
2-(6-oxohenicosyl)guanidine
CID 163454706

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The IUPAC name of 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine (CID 123762989) is 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine.
What is the SMILES notation for 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The canonical SMILES for 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine is CSCN1CCN(C(=O)CCCCCN=C(N)N)CC1.
What is the InChIKey of 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The InChIKey is FBQCTKAIBYNWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5OS/c1-20-11-17-7-9-18(10-8-17)12(19)5-3-2-4-6-16-13(14)15/h2-11H2,1H3,(H4,14,15,16).
What are the key properties of 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine?
2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine has a molecular weight of 301.46 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(methylsulfanylmethyl)piperazin-1-yl]-6-oxohexyl]guanidine is sourced from PubChem (CID 123762989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).