1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C16H30N4S — CID 111127985

IUPAC1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCc1csc(C)n1
InChIInChI=1S/C16H30N4S/c1-5-7-8-14(6-2)11-19-16(17-4)18-10-9-15-12-21-13(3)20-15/h12,14H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyFBGNKWLGUBTNQG-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.38
Rot. Bonds9

About 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111127985) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111127985
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCc1csc(C)n1
InChIInChI=1S/C16H30N4S/c1-5-7-8-14(6-2)11-19-16(17-4)18-10-9-15-12-21-13(3)20-15/h12,14H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyFBGNKWLGUBTNQG-UHFFFAOYSA-N
XLogP3.38
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932134
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110946020
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110946019
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932790
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934024
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934023
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934074
ethyl 4-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111933935
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934223

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111127985) is 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCCCC(CC)CN/C(=N\C)NCCc1csc(C)n1.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is FBGNKWLGUBTNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-5-7-8-14(6-2)11-19-16(17-4)18-10-9-15-12-21-13(3)20-15/h12,14H,5-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 310.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111127985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).