3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one

C8H5BrN2OS — CID 170693628

IUPAC3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)ns1
InChIInChI=1S/C8H5BrN2OS/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKeyVFBVVUAPSLNRKN-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.26
Rot. Bonds1

About 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one

3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one (PubChem CID 170693628) has the molecular formula C8H5BrN2OS and a molecular weight of 257.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one
PubChem CID170693628
Molecular FormulaC8H5BrN2OS
Molecular Weight257.11 g/mol
Exact Mass255.93
IUPAC Name3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)ns1
InChIInChI=1S/C8H5BrN2OS/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKeyVFBVVUAPSLNRKN-UHFFFAOYSA-N
XLogP2.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135697428
3-(5-fluoro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one
CID 136639651
3-(4-bromophenyl)-1,4,2-dithiazol-5-one
CID 71321188
3-(4-bromophenyl)-6H-[1,2]thiazolo[4,5-d]pyrimidin-7-one
CID 137078719
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
1,4-dibromobenzene;oxostibane
CID 173366156
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
5-acetyl-2-(4-bromophenyl)-4-methyl-1H-pyrimidin-6-one
CID 137195237
2-(4-bromophenyl)-4-hydroxy-5-phenyl-1H-pyrimidin-6-one
CID 10807290
5-(4-bromophenyl)-1H-1,2,4-triazole
CID 46948734
2-(4-bromophenyl)-6,7-difluoro-3H-quinazolin-4-one
CID 163404435
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one (CID 170693628) is 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one is O=c1[nH]c(-c2ccc(Br)cc2)ns1.
What is the InChIKey of 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one?
The InChIKey is VFBVVUAPSLNRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12).
What are the key properties of 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one?
3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one has a molecular weight of 257.11 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 170693628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).