2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine

C19H28N4OS — CID 109429925

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCSCc1ccc(C)cc1
InChIInChI=1S/C19H28N4OS/c1-5-20-19(22-12-18-23-15(3)16(4)24-18)21-10-11-25-13-17-8-6-14(2)7-9-17/h6-9H,5,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyDJJJWMZTLUBHFB-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.59
Rot. Bonds8

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine (PubChem CID 109429925) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
PubChem CID109429925
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCSCc1ccc(C)cc1
InChIInChI=1S/C19H28N4OS/c1-5-20-19(22-12-18-23-15(3)16(4)24-18)21-10-11-25-13-17-8-6-14(2)7-9-17/h6-9H,5,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyDJJJWMZTLUBHFB-UHFFFAOYSA-N
XLogP3.59
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954812
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170254
1-[2-(4-butoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432086
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109431870
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846753
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591533
1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111612906
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109431470
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine (CID 109429925) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCCSCc1ccc(C)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is DJJJWMZTLUBHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-5-20-19(22-12-18-23-15(3)16(4)24-18)21-10-11-25-13-17-8-6-14(2)7-9-17/h6-9H,5,10-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 109429925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).