2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone

C12H14N3OS+ — CID 2305252

IUPAC2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone
SMILESCCc1n[n+](CC(=O)c2ccccc2)c(N)s1
InChIInChI=1S/C12H13N3OS/c1-2-11-14-15(12(13)17-11)8-10(16)9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3/p+1
InChIKeyHKXXHBVHHUSSCR-UHFFFAOYSA-O
MW248.33 g/mol
LogP1.46
Rot. Bonds4

About 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone

2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone (PubChem CID 2305252) has the molecular formula C12H14N3OS+ and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone
PubChem CID2305252
Molecular FormulaC12H14N3OS+
Molecular Weight248.33 g/mol
Exact Mass248.09
IUPAC Name2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone
SMILESCCc1n[n+](CC(=O)c2ccccc2)c(N)s1
InChIInChI=1S/C12H13N3OS/c1-2-11-14-15(12(13)17-11)8-10(16)9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3/p+1
InChIKeyHKXXHBVHHUSSCR-UHFFFAOYSA-O
XLogP1.46
TPSA59.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide
CID 154853325
2-[2-amino-5-(2-phenylethyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-thiophen-2-ylethanone bromide
CID 163329145
1-phenyl(111C)propan-1-one
CID 11159350
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
CID 21079115
benzene;2-hydroxy-1-phenylethanone
CID 174663024
2-(4-ethyl-1,3-thiazol-2-yl)-1-phenylethanone
CID 63199105
1-phenylbutan-1-one
CID 10315
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
3-(5-ethylthiophen-2-yl)-1-phenylpropan-1-one
CID 43175810

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone?
The IUPAC name of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone (CID 2305252) is 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone is CCc1n[n+](CC(=O)c2ccccc2)c(N)s1.
What is the InChIKey of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone?
The InChIKey is HKXXHBVHHUSSCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3OS/c1-2-11-14-15(12(13)17-11)8-10(16)9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3/p+1.
What are the key properties of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone?
2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone has a molecular weight of 248.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone is sourced from PubChem (CID 2305252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).