4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one

C12H12BrN3OS2 — CID 2398937

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one
SMILESNc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3OS2/c13-9-5-3-8(4-6-9)10(17)2-1-7-18-12-16-15-11(14)19-12/h3-6H,1-2,7H2,(H2,14,15)
InChIKeyVQCUXFIQZOSDNR-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.64
Rot. Bonds6

About 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one (PubChem CID 2398937) has the molecular formula C12H12BrN3OS2 and a molecular weight of 358.29 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one
PubChem CID2398937
Molecular FormulaC12H12BrN3OS2
Molecular Weight358.29 g/mol
Exact Mass356.96
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one
SMILESNc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3OS2/c13-9-5-3-8(4-6-9)10(17)2-1-7-18-12-16-15-11(14)19-12/h3-6H,1-2,7H2,(H2,14,15)
InChIKeyVQCUXFIQZOSDNR-UHFFFAOYSA-N
XLogP3.64
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 722460
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2441871
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2522294
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 3413328
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-phenylethanone
CID 673933
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 723662
1-(4-Bromophenyl)-2-[(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)sulfanyl]ethanone
CID 3129196
2,2-Bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 3654621
N-(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 1227916
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 2093818
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2392721
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 24715522

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one (CID 2398937) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one is Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one?
The InChIKey is VQCUXFIQZOSDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS2/c13-9-5-3-8(4-6-9)10(17)2-1-7-18-12-16-15-11(14)19-12/h3-6H,1-2,7H2,(H2,14,15).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one has a molecular weight of 358.29 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 2398937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).