2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

C13H16BrN3OS — CID 17036812

IUPAC2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc(CC)nn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15N3OS.BrH/c1-3-12-15-16(13(14)18-12)8-11(17)10-6-4-9(2)5-7-10;/h4-7,14H,3,8H2,1-2H3;1H/b14-13-;
InChIKeyMGTNBYGYARETQQ-HPWRNOGASA-N
MW342.26 g/mol
LogP2.76
Rot. Bonds4

About 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 17036812) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID17036812
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc(CC)nn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15N3OS.BrH/c1-3-12-15-16(13(14)18-12)8-11(17)10-6-4-9(2)5-7-10;/h4-7,14H,3,8H2,1-2H3;1H/b14-13-;
InChIKeyMGTNBYGYARETQQ-HPWRNOGASA-N
XLogP2.76
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide with MolForge

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Related Compounds

Pifithrin
CID 9929138
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 4817
2-(2-Imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 2487687
2-(2-Imino-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 9886207
CID 15944810
CID 15944810
1-(4-Ethylphenyl)-2-(2-imino-1,3-thiazol-3-yl)ethanone;hydrobromide
CID 16236318
2-(5-Ethylsulfanyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-fluorophenyl)ethanone
CID 2416630
2-(2-Imino-1,3-thiazol-3(2H)-yl)-1-(4-methylphenyl)ethanone hydrobromide
CID 6610663
2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 11545392
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;dihydrobromide
CID 129835535
1-(4-ethylphenyl)-2-[2-imino-1,3-thiazol-3(2H)-yl]-1-ethanone
CID 767111
1-(4-Ethylphenyl)-2-(2-imino-1,3-thiazolan-3-YL)-1-ethanone
CID 2327140

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (CID 17036812) is 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\sc(CC)nn1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is MGTNBYGYARETQQ-HPWRNOGASA-N. The full InChI is InChI=1S/C13H15N3OS.BrH/c1-3-12-15-16(13(14)18-12)8-11(17)10-6-4-9(2)5-7-10;/h4-7,14H,3,8H2,1-2H3;1H/b14-13-;.
What are the key properties of 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 342.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 17036812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).