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

C13H13N3O3S — CID 2900793

IUPACN-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCC(=O)NC1C(=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-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide

N-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 2900793) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID2900793
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCC(=O)NC1C(=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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Related Compounds

2-[(5-Acetamido-4,6-dioxo-1,5-dihydropyrimidin-2-YL)sulfanyl]-N-(1-phenylethyl)acetamide
CID 646513
2-{[5-(acetylamino)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]sulfanyl}-N-benzylacetamide
CID 652438
N-isopropyl{2-[(p-fluorophenyl)methylthio]-6-oxo-1,6-dihydro-4-pyrimidinyl}acetamide
CID 136952218
2-(benzylthio)pyrimidine-4,6(1H,5H)-dione
CID 4235692
2-(2-(benzylthio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-cyclopropylacetamide
CID 135952635
2-acetamido-3-benzylsulfanyl-N-methylpropanamide
CID 170757913
3-acetyl-2-benzylsulfanyl-4H-imidazol-5-one
CID 101549536
2-benzylsulfanyl-3,4-dimethyl-4H-imidazol-5-one
CID 122396264
N-Acetyl-S-benzyl-L-cystein-methylamid
CID 125500343
S-Benzylcysteinyl-glycinamid
CID 129635453
N-(5-Oxo-7-phenyl-2,3,6,7-tetrahydroimidazo(2,1-b)(1,3)thiazin-6-yl)acetamide
CID 178425
N-[(5S)-2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl]acetamide
CID 882009

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of N-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide (CID 2900793) is N-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide is CC(=O)NC1C(=O)N=C(SCc2ccccc2)NC1=O.
What is the InChIKey of N-(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-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide?
N-(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-(2-benzylsulfanyl-4,6-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 2900793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).