1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone

C12H12N4O3S — CID 136574441

IUPAC1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCc2nncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3S/c1-8(17)9-2-3-10(11(6-9)16(18)19)13-5-4-12-15-14-7-20-12/h2-3,6-7,13H,4-5H2,1H3
InChIKeyIRBJHOOMEFLRGY-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.30
Rot. Bonds6

About 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone

1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone (PubChem CID 136574441) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
PubChem CID136574441
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCc2nncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3S/c1-8(17)9-2-3-10(11(6-9)16(18)19)13-5-4-12-15-14-7-20-12/h2-3,6-7,13H,4-5H2,1H3
InChIKeyIRBJHOOMEFLRGY-UHFFFAOYSA-N
XLogP2.30
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide
CID 62198427
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 9184270
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone (CID 136574441) is 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone is CC(=O)c1ccc(NCCc2nncs2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone?
The InChIKey is IRBJHOOMEFLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-8(17)9-2-3-10(11(6-9)16(18)19)13-5-4-12-15-14-7-20-12/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone?
1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone has a molecular weight of 292.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone is sourced from PubChem (CID 136574441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).