1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine

C18H28N4OS — CID 111607147

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCCc1nc2ccccc2s1
InChIInChI=1S/C18H28N4OS/c1-5-19-17(21-13-18(2,3)23-4)20-12-8-11-16-22-14-9-6-7-10-15(14)24-16/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyZMCFGOALQIOWAD-UHFFFAOYSA-N
MW348.52 g/mol
LogP3.21
Rot. Bonds8

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine (PubChem CID 111607147) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
PubChem CID111607147
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCCc1nc2ccccc2s1
InChIInChI=1S/C18H28N4OS/c1-5-19-17(21-13-18(2,3)23-4)20-12-8-11-16-22-14-9-6-7-10-15(14)24-16/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyZMCFGOALQIOWAD-UHFFFAOYSA-N
XLogP3.21
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.21
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-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111878629
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878628
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111605681
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477345
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021519
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111399564
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643895
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111607438
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339041
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111606225

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine (CID 111607147) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine is CCN/C(=N\CC(C)(C)OC)NCCCc1nc2ccccc2s1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
The InChIKey is ZMCFGOALQIOWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-5-19-17(21-13-18(2,3)23-4)20-12-8-11-16-22-14-9-6-7-10-15(14)24-16/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine has a molecular weight of 348.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine is sourced from PubChem (CID 111607147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).