1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

C16H28N4OS — CID 111138835

IUPAC1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C16H28N4OS/c1-4-14-12(3)22-15(20-14)8-9-18-16(17-5-2)19-11-13-7-6-10-21-13/h13H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyLITASYGHMFZAOL-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.29
Rot. Bonds7

About 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine

1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138835) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111138835
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C16H28N4OS/c1-4-14-12(3)22-15(20-14)8-9-18-16(17-5-2)19-11-13-7-6-10-21-13/h13H,4-11H2,1-3H3,(H2,17,18,19)
InChIKeyLITASYGHMFZAOL-UHFFFAOYSA-N
XLogP2.29
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620643
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369587
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138414
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402097
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611727
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257866
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139803
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111137835
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine (CID 111138835) is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCc1nc(CC)c(C)s1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is LITASYGHMFZAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-4-14-12(3)22-15(20-14)8-9-18-16(17-5-2)19-11-13-7-6-10-21-13/h13H,4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine?
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 324.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).