5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole

C12H12N2OS — CID 57050486

IUPAC5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2=CC(CN=C=S)ON2)cc1
InChIInChI=1S/C12H12N2OS/c1-9-2-4-10(5-3-9)12-6-11(15-14-12)7-13-8-16/h2-6,11,14H,7H2,1H3
InChIKeyOTYQGAMMRQHRMT-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.34
Rot. Bonds3

About 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole

5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 57050486) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
PubChem CID57050486
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2=CC(CN=C=S)ON2)cc1
InChIInChI=1S/C12H12N2OS/c1-9-2-4-10(5-3-9)12-6-11(15-14-12)7-13-8-16/h2-6,11,14H,7H2,1H3
InChIKeyOTYQGAMMRQHRMT-UHFFFAOYSA-N
XLogP2.34
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(Isothiocyanatomethyl)-3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 56982316
3-(4-Fluorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57175537
5-(Isothiocyanatomethyl)-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 57256240
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91220190
3-(3-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 56975856
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
5-(Isothiocyanatomethyl)-3-naphthalen-2-yl-2,5-dihydro-1,2-oxazole
CID 57021248
5-(Isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
CID 57090427
5-(Azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57103816
5-Ethenyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57123992
5-(Isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
CID 57131530
(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methanamine
CID 57170219

Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole (CID 57050486) is 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole is Cc1ccc(C2=CC(CN=C=S)ON2)cc1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is OTYQGAMMRQHRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9-2-4-10(5-3-9)12-6-11(15-14-12)7-13-8-16/h2-6,11,14H,7H2,1H3.
What are the key properties of 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 232.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57050486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).