5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione

C14H18N2O2S — CID 175538771

IUPAC5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione
SMILESCc1cc(C)c(NCC(O)c2c[nH]c(=S)o2)c(C)c1
InChIInChI=1S/C14H18N2O2S/c1-8-4-9(2)13(10(3)5-8)15-6-11(17)12-7-16-14(19)18-12/h4-5,7,11,15,17H,6H2,1-3H3,(H,16,19)
InChIKeyGNZCDTRONNWBIW-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.41
Rot. Bonds4

About 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione

5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione (PubChem CID 175538771) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione
PubChem CID175538771
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione
SMILESCc1cc(C)c(NCC(O)c2c[nH]c(=S)o2)c(C)c1
InChIInChI=1S/C14H18N2O2S/c1-8-4-9(2)13(10(3)5-8)15-6-11(17)12-7-16-14(19)18-12/h4-5,7,11,15,17H,6H2,1-3H3,(H,16,19)
InChIKeyGNZCDTRONNWBIW-UHFFFAOYSA-N
XLogP3.41
TPSA61.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione (CID 175538771) is 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione is Cc1cc(C)c(NCC(O)c2c[nH]c(=S)o2)c(C)c1.
What is the InChIKey of 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione?
The InChIKey is GNZCDTRONNWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-8-4-9(2)13(10(3)5-8)15-6-11(17)12-7-16-14(19)18-12/h4-5,7,11,15,17H,6H2,1-3H3,(H,16,19).
What are the key properties of 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione?
5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione has a molecular weight of 278.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(2,4,6-trimethylanilino)ethyl]-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 175538771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).