3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide

C11H12N2O2S — CID 117098113

IUPAC3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide
SMILESCc1nc2cc(OCCC(N)=S)ccc2o1
InChIInChI=1S/C11H12N2O2S/c1-7-13-9-6-8(2-3-10(9)15-7)14-5-4-11(12)16/h2-3,6H,4-5H2,1H3,(H2,12,16)
InChIKeyCTIJLTMLKOTMAD-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.19
Rot. Bonds4

About 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide

3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide (PubChem CID 117098113) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide
PubChem CID117098113
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide
SMILESCc1nc2cc(OCCC(N)=S)ccc2o1
InChIInChI=1S/C11H12N2O2S/c1-7-13-9-6-8(2-3-10(9)15-7)14-5-4-11(12)16/h2-3,6H,4-5H2,1H3,(H2,12,16)
InChIKeyCTIJLTMLKOTMAD-UHFFFAOYSA-N
XLogP2.19
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide?
The IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide (CID 117098113) is 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide.
What is the SMILES notation for 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide?
The canonical SMILES for 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide is Cc1nc2cc(OCCC(N)=S)ccc2o1.
What is the InChIKey of 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide?
The InChIKey is CTIJLTMLKOTMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-13-9-6-8(2-3-10(9)15-7)14-5-4-11(12)16/h2-3,6H,4-5H2,1H3,(H2,12,16).
What are the key properties of 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide?
3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide has a molecular weight of 236.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide is sourced from PubChem (CID 117098113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).