1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine

C16H28N4OS — CID 111022177

IUPAC1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(C)N1CCOCC1
InChIInChI=1S/C16H28N4OS/c1-4-17-16(19-12-15-6-5-14(3)22-15)18-11-13(2)20-7-9-21-10-8-20/h5-6,13H,4,7-12H2,1-3H3,(H2,17,18,19)
InChIKeyJTKNLUUCJBIKAB-UHFFFAOYSA-N
MW324.49 g/mol
LogP1.83
Rot. Bonds6

About 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111022177) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111022177
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(C)N1CCOCC1
InChIInChI=1S/C16H28N4OS/c1-4-17-16(19-12-15-6-5-14(3)22-15)18-11-13(2)20-7-9-21-10-8-20/h5-6,13H,4,7-12H2,1-3H3,(H2,17,18,19)
InChIKeyJTKNLUUCJBIKAB-UHFFFAOYSA-N
XLogP1.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 51.83
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-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899438
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973019
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111899237
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111022181
1-ethyl-2-(2-methylpropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021449
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022143
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111022232
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022150
1-ethyl-2-(2-ethylbutyl)-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111778316
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111022029

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine (CID 111022177) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(C)s1)NCC(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is JTKNLUUCJBIKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-4-17-16(19-12-15-6-5-14(3)22-15)18-11-13(2)20-7-9-21-10-8-20/h5-6,13H,4,7-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 324.49 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111022177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).