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

C15H22N4OS — CID 75423897

IUPAC1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C15H22N4OS/c1-4-16-15(17-8-12-5-6-21-10-12)18-9-13-7-14(11(2)3)19-20-13/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,17,18)
InChIKeyHZVDULZHFMDEEU-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.11
Rot. Bonds6

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

1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 75423897) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID75423897
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C15H22N4OS/c1-4-16-15(17-8-12-5-6-21-10-12)18-9-13-7-14(11(2)3)19-20-13/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,17,18)
InChIKeyHZVDULZHFMDEEU-UHFFFAOYSA-N
XLogP3.11
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.11
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-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584172
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111587423
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586145
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586762
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587546
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585235
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584417
N-[4-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111585572

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 75423897) is 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1cc(C(C)C)no1.
What is the InChIKey of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is HZVDULZHFMDEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-4-16-15(17-8-12-5-6-21-10-12)18-9-13-7-14(11(2)3)19-20-13/h5-7,10-11H,4,8-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 306.44 g/mol, XLogP of 3.11, 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-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 75423897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).