N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H12BrN3O2S — CID 135403540

IUPACN-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN3O2S/c1-8-6-11(18)17-13(15-8)20-7-12(19)16-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyQRTHKASXQUHGRO-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.57
Rot. Bonds4

About N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135403540) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135403540
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC NameN-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN3O2S/c1-8-6-11(18)17-13(15-8)20-7-12(19)16-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyQRTHKASXQUHGRO-UHFFFAOYSA-N
XLogP2.57
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135403540) is N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is QRTHKASXQUHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-8-6-11(18)17-13(15-8)20-7-12(19)16-10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 354.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135403540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).