2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C13H13N3O3S — CID 4196745

IUPAC2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O3S/c17-11(8-20-7-9-4-2-1-3-5-9)15-10-6-14-13(19)16-12(10)18/h1-6H,7-8H2,(H,15,17)(H2,14,16,18,19)
InChIKeyGBLYQYKZZZNOMO-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.94
Rot. Bonds5

About 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 4196745) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID4196745
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSCc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O3S/c17-11(8-20-7-9-4-2-1-3-5-9)15-10-6-14-13(19)16-12(10)18/h1-6H,7-8H2,(H,15,17)(H2,14,16,18,19)
InChIKeyGBLYQYKZZZNOMO-UHFFFAOYSA-N
XLogP0.94
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 4196745) is 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is O=C(CSCc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is GBLYQYKZZZNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-11(8-20-7-9-4-2-1-3-5-9)15-10-6-14-13(19)16-12(10)18/h1-6H,7-8H2,(H,15,17)(H2,14,16,18,19).
What are the key properties of 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 291.33 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 4196745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).