1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione

C21H27ClN4O4S — CID 169129296

About 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione

1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione (PubChem CID 169129296) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione
• PubChem CID: 169129296
• Molecular Formula: C21H27ClN4O4S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.14
• IUPAC Name: 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione
• SMILES: CC(S)c1ccc(Cl)cc1.CCc1noc(Cn2c(=O)c(C)c(C)n(CCO)c2=O)n1
• InChI: InChI=1S/C13H18N4O4.C8H9ClS/c1-4-10-14-11(21-15-10)7-17-12(19)8(2)9(3)16(5-6-18)13(17)20;1-6(10)7-2-4-8(9)5-3-7/h18H,4-7H2,1-3H3;2-6,10H,1H3
• InChIKey: ITGZZQLTUFEDBA-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 103.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione?

The IUPAC name of 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione (CID 169129296) is 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione is CC(S)c1ccc(Cl)cc1.CCc1noc(Cn2c(=O)c(C)c(C)n(CCO)c2=O)n1.

What is the InChIKey of 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione?

The InChIKey is ITGZZQLTUFEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.C8H9ClS/c1-4-10-14-11(21-15-10)7-17-12(19)8(2)9(3)16(5-6-18)13(17)20;1-6(10)7-2-4-8(9)5-3-7/h18H,4-7H2,1-3H3;2-6,10H,1H3.

What are the key properties of 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione?

1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione has a molecular weight of 466.99 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)ethanethiol;3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-hydroxyethyl)-5,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 169129296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).