1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

C16H20N4O3S — CID 111142843

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(-c2ccccc2)on1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c1-17-16(19-13-7-8-24(21,22)11-13)18-10-14-9-15(23-20-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H2,17,18,19)
InChIKeyKYWLFLRGLUVTMC-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.19
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 111142843) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID111142843
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(-c2ccccc2)on1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c1-17-16(19-13-7-8-24(21,22)11-13)18-10-14-9-15(23-20-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H2,17,18,19)
InChIKeyKYWLFLRGLUVTMC-UHFFFAOYSA-N
XLogP1.19
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-(4-methylcyclohexyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111256219
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111020105
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141536
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111835033
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111141896
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (CID 111142843) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is C/N=C(\NCc1cc(-c2ccccc2)on1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is KYWLFLRGLUVTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-17-16(19-13-7-8-24(21,22)11-13)18-10-14-9-15(23-20-14)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 348.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).