2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine

C12H20N4S — CID 111769363

IUPAC2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
SMILESCSCCC/N=C(\N)NCCc1ccccn1
InChIInChI=1S/C12H20N4S/c1-17-10-4-8-15-12(13)16-9-6-11-5-2-3-7-14-11/h2-3,5,7H,4,6,8-10H2,1H3,(H3,13,15,16)
InChIKeyAFZKJKDAYDCSSS-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.28
Rot. Bonds7

About 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine

2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111769363) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
PubChem CID111769363
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
SMILESCSCCC/N=C(\N)NCCc1ccccn1
InChIInChI=1S/C12H20N4S/c1-17-10-4-8-15-12(13)16-9-6-11-5-2-3-7-14-11/h2-3,5,7H,4,6,8-10H2,1H3,(H3,13,15,16)
InChIKeyAFZKJKDAYDCSSS-UHFFFAOYSA-N
XLogP1.28
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-(4,4-dimethylpentyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111637947
2-(3-phenoxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111036934
2-[3-(dipropylamino)propyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111077449
1-(2-pyridin-2-ylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800785
2-[2-[di(propan-2-yl)amino]ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026298
2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752286
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111066396
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111023101
2-(3-indol-1-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111030155

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine (CID 111769363) is 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine is CSCCC/N=C(\N)NCCc1ccccn1.
What is the InChIKey of 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is AFZKJKDAYDCSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-17-10-4-8-15-12(13)16-9-6-11-5-2-3-7-14-11/h2-3,5,7H,4,6,8-10H2,1H3,(H3,13,15,16).
What are the key properties of 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine?
2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 252.39 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111769363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).