1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

C16H24N4OS — CID 111000997

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NC(C)C(C)C
InChIInChI=1S/C16H24N4OS/c1-5-17-16(19-12(4)11(2)3)18-9-13-10-21-15(20-13)14-7-6-8-22-14/h6-8,10-12H,5,9H2,1-4H3,(H2,17,18,19)
InChIKeyCBHKVZSHPRNIRF-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.50
Rot. Bonds6

About 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111000997) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111000997
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NC(C)C(C)C
InChIInChI=1S/C16H24N4OS/c1-5-17-16(19-12(4)11(2)3)18-9-13-10-21-15(20-13)14-7-6-8-22-14/h6-8,10-12H,5,9H2,1-4H3,(H2,17,18,19)
InChIKeyCBHKVZSHPRNIRF-UHFFFAOYSA-N
XLogP3.50
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.50
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'}

Analyze 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine with MolForge

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Related Compounds

1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111237330
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111711167
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
1-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111586870
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111954766
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111679864
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111935463
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111393108

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111000997) is 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2cccs2)n1)NC(C)C(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is CBHKVZSHPRNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-5-17-16(19-12(4)11(2)3)18-9-13-10-21-15(20-13)14-7-6-8-22-14/h6-8,10-12H,5,9H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 320.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111000997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).