5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole

C14H16N2OS — CID 57131530

IUPAC5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
SMILESCC(C)c1ccccc1C1=CC(CN=C=S)ON1
InChIInChI=1S/C14H16N2OS/c1-10(2)12-5-3-4-6-13(12)14-7-11(17-16-14)8-15-9-18/h3-7,10-11,16H,8H2,1-2H3
InChIKeyASCNAIVCNKMNSM-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.16
Rot. Bonds4

About 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole

5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 57131530) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
PubChem CID57131530
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
SMILESCC(C)c1ccccc1C1=CC(CN=C=S)ON1
InChIInChI=1S/C14H16N2OS/c1-10(2)12-5-3-4-6-13(12)14-7-11(17-16-14)8-15-9-18/h3-7,10-11,16H,8H2,1-2H3
InChIKeyASCNAIVCNKMNSM-UHFFFAOYSA-N
XLogP3.16
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.16
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
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-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
5-(Isothiocyanatomethyl)-3-(4-phenylphenyl)-2,5-dihydro-1,2-oxazole
CID 57090427
5-(2-Isothiocyanatoethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57243345
5-(Isothiocyanatomethyl)-3-(4-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole
CID 57281352
3-(2-Cyclohexylphenyl)-5-ethyl-2,5-dihydro-1,2-oxazole
CID 150369967
5-Methyl-3-(2-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 151137517
3-(2-Cyclohexylphenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 151575615

Frequently Asked Questions

What is the IUPAC name of 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole (CID 57131530) is 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole is CC(C)c1ccccc1C1=CC(CN=C=S)ON1.
What is the InChIKey of 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is ASCNAIVCNKMNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10(2)12-5-3-4-6-13(12)14-7-11(17-16-14)8-15-9-18/h3-7,10-11,16H,8H2,1-2H3.
What are the key properties of 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole?
5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 260.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isothiocyanatomethyl)-3-(2-propan-2-ylphenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57131530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).