4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide

C13H12N4O2S — CID 2356173

IUPAC4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C13H12N4O2S/c14-12(19)9-2-4-10(5-3-9)17-11(18)8-20-13-15-6-1-7-16-13/h1-7H,8H2,(H2,14,19)(H,17,18)
InChIKeyGFDANIJILMSSET-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.31
Rot. Bonds5

About 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide

4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide (PubChem CID 2356173) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide.

Molecular Properties

Compound Name4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide
PubChem CID2356173
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C13H12N4O2S/c14-12(19)9-2-4-10(5-3-9)17-11(18)8-20-13-15-6-1-7-16-13/h1-7H,8H2,(H2,14,19)(H,17,18)
InChIKeyGFDANIJILMSSET-UHFFFAOYSA-N
XLogP1.31
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide?
The IUPAC name of 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide (CID 2356173) is 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide.
What is the SMILES notation for 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide?
The canonical SMILES for 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide is NC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1.
What is the InChIKey of 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide?
The InChIKey is GFDANIJILMSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-12(19)9-2-4-10(5-3-9)17-11(18)8-20-13-15-6-1-7-16-13/h1-7H,8H2,(H2,14,19)(H,17,18).
What are the key properties of 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide?
4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide has a molecular weight of 288.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzamide is sourced from PubChem (CID 2356173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).