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

C18H34N4OS — CID 111402097

IUPAC1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C18H34N4OS/c1-6-16-15(5)24-17(22-16)9-11-21-18(19-7-2)20-10-8-12-23-13-14(3)4/h14H,6-13H2,1-5H3,(H2,19,20,21)
InChIKeyNLWNXWGMQIORHL-UHFFFAOYSA-N
MW354.56 g/mol
LogP3.17
Rot. Bonds11

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

1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402097) has the molecular formula C18H34N4OS and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402097
Molecular FormulaC18H34N4OS
Molecular Weight354.56 g/mol
Exact Mass354.25
IUPAC Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C18H34N4OS/c1-6-16-15(5)24-17(22-16)9-11-21-18(19-7-2)20-10-8-12-23-13-14(3)4/h14H,6-13H2,1-5H3,(H2,19,20,21)
InChIKeyNLWNXWGMQIORHL-UHFFFAOYSA-N
XLogP3.17
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 53.17
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

1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402200
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111840056
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111138835
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-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
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-2-[3-(2-methylpropoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111402203
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111402202
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine (CID 111402097) is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\CCCOCC(C)C)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-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is NLWNXWGMQIORHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4OS/c1-6-16-15(5)24-17(22-16)9-11-21-18(19-7-2)20-10-8-12-23-13-14(3)4/h14H,6-13H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine?
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 354.56 g/mol, XLogP of 3.17, 11 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-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).