N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide

C13H13N3O3S — CID 882009

IUPACN-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N=C(SCc2ccccc2)NC1=O
InChIInChI=1S/C13H13N3O3S/c1-8(17)14-10-11(18)15-13(16-12(10)19)20-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,17)(H,15,16,18,19)
InChIKeyAANMSDFPWDMFPB-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.44
Rot. Bonds3

About N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide

N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide (PubChem CID 882009) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide
PubChem CID882009
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N=C(SCc2ccccc2)NC1=O
InChIInChI=1S/C13H13N3O3S/c1-8(17)14-10-11(18)15-13(16-12(10)19)20-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,17)(H,15,16,18,19)
InChIKeyAANMSDFPWDMFPB-UHFFFAOYSA-N
XLogP0.44
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide (CID 882009) is N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide is CC(=O)N[C@@H]1C(=O)N=C(SCc2ccccc2)NC1=O.
What is the InChIKey of N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide?
The InChIKey is AANMSDFPWDMFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(17)14-10-11(18)15-13(16-12(10)19)20-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,17)(H,15,16,18,19).
What are the key properties of N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide?
N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide has a molecular weight of 291.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 882009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).