2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine

C14H20N4OS — CID 111813602

IUPAC2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCC(C)c1cc(C/N=C(\N)NCCc2cccs2)on1
InChIInChI=1S/C14H20N4OS/c1-10(2)13-8-11(19-18-13)9-17-14(15)16-6-5-12-4-3-7-20-12/h3-4,7-8,10H,5-6,9H2,1-2H3,(H3,15,16,17)
InChIKeyNFGIIZDQLSNFAP-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.51
Rot. Bonds6

About 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111813602) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111813602
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCC(C)c1cc(C/N=C(\N)NCCc2cccs2)on1
InChIInChI=1S/C14H20N4OS/c1-10(2)13-8-11(19-18-13)9-17-14(15)16-6-5-12-4-3-7-20-12/h3-4,7-8,10H,5-6,9H2,1-2H3,(H3,15,16,17)
InChIKeyNFGIIZDQLSNFAP-UHFFFAOYSA-N
XLogP2.51
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.51
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-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111820141
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111585571
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813613
1-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111584721
1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 71865317
2-[(2-methyltetrazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120603223
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111065921
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111675144
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820163

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111813602) is 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine is CC(C)c1cc(C/N=C(\N)NCCc2cccs2)on1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is NFGIIZDQLSNFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-10(2)13-8-11(19-18-13)9-17-14(15)16-6-5-12-4-3-7-20-12/h3-4,7-8,10H,5-6,9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 292.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111813602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).