1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine

C12H21N3OS — CID 110974619

IUPAC1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCCOC
InChIInChI=1S/C12H21N3OS/c1-3-13-12(14-7-5-8-16-2)15-10-11-6-4-9-17-11/h4,6,9H,3,5,7-8,10H2,1-2H3,(H2,13,14,15)
InChIKeyMMDTYYOVNCKMJP-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.84
Rot. Bonds7

About 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 110974619) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID110974619
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCCOC
InChIInChI=1S/C12H21N3OS/c1-3-13-12(14-7-5-8-16-2)15-10-11-6-4-9-17-11/h4,6,9H,3,5,7-8,10H2,1-2H3,(H2,13,14,15)
InChIKeyMMDTYYOVNCKMJP-UHFFFAOYSA-N
XLogP1.84
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.84
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

1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111258524
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-2-(5-methoxypentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351434
1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260334
1-(3-cyclopropylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794805
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257389
1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111964643
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349668
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
1-amino-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 116513135
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259772

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine (CID 110974619) is 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCCCOC.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is MMDTYYOVNCKMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-13-12(14-7-5-8-16-2)15-10-11-6-4-9-17-11/h4,6,9H,3,5,7-8,10H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 255.39 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110974619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).