2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide

C12H11N3OS2 — CID 87796085

IUPAC2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide
SMILESNC(=O)CSSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C12H11N3OS2/c13-11(16)8-17-18-12-14-6-10(7-15-12)9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,16)
InChIKeyXKUUDMHXDAQJCT-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.37
Rot. Bonds5

About 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide

2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide (PubChem CID 87796085) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide.

Molecular Properties

Compound Name2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide
PubChem CID87796085
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide
SMILESNC(=O)CSSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C12H11N3OS2/c13-11(16)8-17-18-12-14-6-10(7-15-12)9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,16)
InChIKeyXKUUDMHXDAQJCT-UHFFFAOYSA-N
XLogP2.37
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide?
The IUPAC name of 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide (CID 87796085) is 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide.
What is the SMILES notation for 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide?
The canonical SMILES for 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide is NC(=O)CSSc1ncc(-c2ccccc2)cn1.
What is the InChIKey of 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide?
The InChIKey is XKUUDMHXDAQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c13-11(16)8-17-18-12-14-6-10(7-15-12)9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,16).
What are the key properties of 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide?
2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide has a molecular weight of 277.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenylpyrimidin-2-yl)disulfanyl]acetamide is sourced from PubChem (CID 87796085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).