N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C12H10ClN3OS — CID 733272

IUPACN-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3OS/c13-9-2-4-10(5-3-9)16-11(17)8-18-12-14-6-1-7-15-12/h1-7H,8H2,(H,16,17)
InChIKeyHVQLAYZDAXNQBL-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.86
Rot. Bonds4

About N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 733272) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID733272
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC NameN-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3OS/c13-9-2-4-10(5-3-9)16-11(17)8-18-12-14-6-1-7-15-12/h1-7H,8H2,(H,16,17)
InChIKeyHVQLAYZDAXNQBL-UHFFFAOYSA-N
XLogP2.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 733272) is N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is HVQLAYZDAXNQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c13-9-2-4-10(5-3-9)16-11(17)8-18-12-14-6-1-7-15-12/h1-7H,8H2,(H,16,17).
What are the key properties of N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 279.75 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 733272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).