1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine

C13H18N4OS — CID 111964977

IUPAC1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccon1)NCCc1cccs1
InChIInChI=1S/C13H18N4OS/c1-2-14-13(16-10-11-6-8-18-17-11)15-7-5-12-4-3-9-19-12/h3-4,6,8-9H,2,5,7,10H2,1H3,(H2,14,15,16)
InChIKeyKSBXFDYFSONBCQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.03
Rot. Bonds6

About 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111964977) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111964977
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccon1)NCCc1cccs1
InChIInChI=1S/C13H18N4OS/c1-2-14-13(16-10-11-6-8-18-17-11)15-7-5-12-4-3-9-19-12/h3-4,6,8-9H,2,5,7,10H2,1H3,(H2,14,15,16)
InChIKeyKSBXFDYFSONBCQ-UHFFFAOYSA-N
XLogP2.03
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.03
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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402645
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351420
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111601839
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
CID 111964181
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965040
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964275
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964544
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351456

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111964977) is 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1ccon1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is KSBXFDYFSONBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-14-13(16-10-11-6-8-18-17-11)15-7-5-12-4-3-9-19-12/h3-4,6,8-9H,2,5,7,10H2,1H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 278.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111964977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).