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

C16H28N4OS — CID 110973019

IUPAC1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCN1CCOCC1
InChIInChI=1S/C16H28N4OS/c1-3-17-16(19-13-15-6-5-14(2)22-15)18-7-4-8-20-9-11-21-12-10-20/h5-6H,3-4,7-13H2,1-2H3,(H2,17,18,19)
InChIKeyUDYCWSHNWHQEGN-UHFFFAOYSA-N
MW324.49 g/mol
LogP1.83
Rot. Bonds7

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

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110973019) 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-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110973019
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCN1CCOCC1
InChIInChI=1S/C16H28N4OS/c1-3-17-16(19-13-15-6-5-14(2)22-15)18-7-4-8-20-9-11-21-12-10-20/h5-6H,3-4,7-13H2,1-2H3,(H2,17,18,19)
InChIKeyUDYCWSHNWHQEGN-UHFFFAOYSA-N
XLogP1.83
TPSA48.89 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 ≤ 51.83
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-2-[(5-methylthiophen-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111899237
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259085
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972763
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022177
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898672
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 110972851

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 110973019) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(C)s1)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is UDYCWSHNWHQEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-3-17-16(19-13-15-6-5-14(2)22-15)18-7-4-8-20-9-11-21-12-10-20/h5-6H,3-4,7-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 324.49 g/mol, XLogP of 1.83, 7 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-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110973019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).