2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine

C15H28N4S — CID 111822130

IUPAC2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ncc(CC)s1
InChIInChI=1S/C15H28N4S/c1-3-5-6-7-8-9-10-17-15(16)19-12-14-18-11-13(4-2)20-14/h11H,3-10,12H2,1-2H3,(H3,16,17,19)
InChIKeySLPVDKZYMRHARY-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.47
Rot. Bonds10

About 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine

2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine (PubChem CID 111822130) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine
PubChem CID111822130
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ncc(CC)s1
InChIInChI=1S/C15H28N4S/c1-3-5-6-7-8-9-10-17-15(16)19-12-14-18-11-13(4-2)20-14/h11H,3-10,12H2,1-2H3,(H3,16,17,19)
InChIKeySLPVDKZYMRHARY-UHFFFAOYSA-N
XLogP3.47
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.47
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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
CID 111511211
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-phenylguanidine
CID 103696932
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide
CID 111814017
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512812
2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-phenylethyl)guanidine
CID 111822089
1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111534762
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815251
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine
CID 111038712
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119148420
1-butyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817445
2-[(5-bromothiophen-2-yl)methyl]-1-butylguanidine;hydroiodide
CID 111066948

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine?
The IUPAC name of 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine (CID 111822130) is 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine.
What is the SMILES notation for 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine?
The canonical SMILES for 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1ncc(CC)s1.
What is the InChIKey of 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine?
The InChIKey is SLPVDKZYMRHARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-3-5-6-7-8-9-10-17-15(16)19-12-14-18-11-13(4-2)20-14/h11H,3-10,12H2,1-2H3,(H3,16,17,19).
What are the key properties of 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine?
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine has a molecular weight of 296.48 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-octylguanidine is sourced from PubChem (CID 111822130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).