N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C14H13Br2N3OS — CID 3919820

IUPACN-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(Br)c2)n1
InChIInChI=1S/C14H13Br2N3OS/c1-8-5-9(2)18-14(17-8)21-7-13(20)19-10-3-4-11(15)12(16)6-10/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyITAAVDOFGVUBJI-UHFFFAOYSA-N
MW431.15 g/mol
LogP4.35
Rot. Bonds4

About N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3919820) has the molecular formula C14H13Br2N3OS and a molecular weight of 431.15 g/mol. Its IUPAC name is N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3919820
Molecular FormulaC14H13Br2N3OS
Molecular Weight431.15 g/mol
Exact Mass428.91
IUPAC NameN-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(Br)c2)n1
InChIInChI=1S/C14H13Br2N3OS/c1-8-5-9(2)18-14(17-8)21-7-13(20)19-10-3-4-11(15)12(16)6-10/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyITAAVDOFGVUBJI-UHFFFAOYSA-N
XLogP4.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 3919820) is N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(Br)c2)n1.
What is the InChIKey of N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is ITAAVDOFGVUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3OS/c1-8-5-9(2)18-14(17-8)21-7-13(20)19-10-3-4-11(15)12(16)6-10/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 431.15 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3919820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).