N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C17H16BrN5OS2 — CID 1252694

IUPACN-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)NC2=NN=C(c3ccc(Br)cc3)CS2)n1
InChIInChI=1S/C17H16BrN5OS2/c1-10-7-11(2)20-16(19-10)26-9-15(24)21-17-23-22-14(8-25-17)12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,21,23,24)
InChIKeyKJRNSVQFUGMZFH-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.57
Rot. Bonds4

About N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 1252694) has the molecular formula C17H16BrN5OS2 and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID1252694
Molecular FormulaC17H16BrN5OS2
Molecular Weight450.39 g/mol
Exact Mass449.00
IUPAC NameN-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)NC2=NN=C(c3ccc(Br)cc3)CS2)n1
InChIInChI=1S/C17H16BrN5OS2/c1-10-7-11(2)20-16(19-10)26-9-15(24)21-17-23-22-14(8-25-17)12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,21,23,24)
InChIKeyKJRNSVQFUGMZFH-UHFFFAOYSA-N
XLogP3.57
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide with MolForge

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Related Compounds

2-[(4-Bromobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 685202
2-[4-(4-Bromo-phenyl)-pyrimidin-2-ylsulfanyl]-N-phenethyl-acetamide
CID 3228906
(4-Bromo-benzyl)-[3-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 17123422
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]butanamide
CID 2969203
N'-[(1Z,2Z)-2-bromo-3-phenylprop-2-en-1-ylidene]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide
CID 5540189
N-[3-[[2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 166636382
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide
CID 2946991
N-[(4-bromophenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 25644035
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide
CID 45843429
N-(2-bromo-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 45853654
N-[5-[(4-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 127027800
2-[(4,6-diphenylpyrimidin-2-yl)sulfanyl]-N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 135403769

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 1252694) is N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)NC2=NN=C(c3ccc(Br)cc3)CS2)n1.
What is the InChIKey of N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is KJRNSVQFUGMZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS2/c1-10-7-11(2)20-16(19-10)26-9-15(24)21-17-23-22-14(8-25-17)12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,21,23,24).
What are the key properties of N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 450.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1252694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).