1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea

C14H14N2O3S — CID 2748702

IUPAC1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea
SMILESCC(=O)c1sc(=NC(=O)NCc2ccccc2)oc1C
InChIInChI=1S/C14H14N2O3S/c1-9(17)12-10(2)19-14(20-12)16-13(18)15-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyMHVAZGGWKWCHKG-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.66
Rot. Bonds3

About 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea

1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea (PubChem CID 2748702) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea.

Molecular Properties

Compound Name1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea
PubChem CID2748702
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea
SMILESCC(=O)c1sc(=NC(=O)NCc2ccccc2)oc1C
InChIInChI=1S/C14H14N2O3S/c1-9(17)12-10(2)19-14(20-12)16-13(18)15-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyMHVAZGGWKWCHKG-UHFFFAOYSA-N
XLogP2.66
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea?
The IUPAC name of 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea (CID 2748702) is 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea.
What is the SMILES notation for 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea?
The canonical SMILES for 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea is CC(=O)c1sc(=NC(=O)NCc2ccccc2)oc1C.
What is the InChIKey of 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea?
The InChIKey is MHVAZGGWKWCHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9(17)12-10(2)19-14(20-12)16-13(18)15-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea?
1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea has a molecular weight of 290.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-methyl-1,3-oxathiol-2-ylidene)-3-benzylurea is sourced from PubChem (CID 2748702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).