2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide

C16H16BrN3OS2 — CID 163329145

IUPAC2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide
SMILESNc1sc(CCc2ccccc2)n[n+]1CC(=O)c1cccs1.[Br-]
InChIInChI=1S/C16H15N3OS2.BrH/c17-16-19(11-13(20)14-7-4-10-21-14)18-15(22-16)9-8-12-5-2-1-3-6-12;/h1-7,10,17H,8-9,11H2;1H
InChIKeyQDJKBMYTQPNZQE-UHFFFAOYSA-N
MW410.36 g/mol
LogP-0.25
Rot. Bonds6

About 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide

2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide (PubChem CID 163329145) has the molecular formula C16H16BrN3OS2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide
PubChem CID163329145
Molecular FormulaC16H16BrN3OS2
Molecular Weight410.36 g/mol
Exact Mass408.99
IUPAC Name2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide
SMILESNc1sc(CCc2ccccc2)n[n+]1CC(=O)c1cccs1.[Br-]
InChIInChI=1S/C16H15N3OS2.BrH/c17-16-19(11-13(20)14-7-4-10-21-14)18-15(22-16)9-8-12-5-2-1-3-6-12;/h1-7,10,17H,8-9,11H2;1H
InChIKeyQDJKBMYTQPNZQE-UHFFFAOYSA-N
XLogP-0.25
TPSA59.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenylethylbenzene;thiophene-2-carboxylic acid
CID 175841387
2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone
CID 2305252
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one
CID 50994805
2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide
CID 154853325
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
2-(5-methyl-4H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide
CID 87921228
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid
CID 67344551
N-[2-(2-phenylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2992339
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 44656649
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide (CID 163329145) is 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide is Nc1sc(CCc2ccccc2)n[n+]1CC(=O)c1cccs1.[Br-].
What is the InChIKey of 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide?
The InChIKey is QDJKBMYTQPNZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2.BrH/c17-16-19(11-13(20)14-7-4-10-21-14)18-15(22-16)9-8-12-5-2-1-3-6-12;/h1-7,10,17H,8-9,11H2;1H.
What are the key properties of 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide?
2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide has a molecular weight of 410.36 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 163329145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).