2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine

C21H24N4OS — CID 111590897

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H24N4OS/c1-16-8-10-17(11-9-16)20-25-18(15-26-20)14-24-21(22-2)23-12-13-27-19-6-4-3-5-7-19/h3-11,15H,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyRCTVEUGAWCHUKJ-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.11
Rot. Bonds7

About 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111590897) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111590897
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H24N4OS/c1-16-8-10-17(11-9-16)20-25-18(15-26-20)14-24-21(22-2)23-12-13-27-19-6-4-3-5-7-19/h3-11,15H,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyRCTVEUGAWCHUKJ-UHFFFAOYSA-N
XLogP4.11
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.11
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

1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981236
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551724
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 111590257
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592127
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552518
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592097

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111590897) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCSc1ccccc1)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is RCTVEUGAWCHUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16-8-10-17(11-9-16)20-25-18(15-26-20)14-24-21(22-2)23-12-13-27-19-6-4-3-5-7-19/h3-11,15H,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 380.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111590897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).