3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline

C10H10N4O2S2 — CID 80895249

IUPAC3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
SMILESCCc1nsc(Sc2cccc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H10N4O2S2/c1-2-8-12-10(18-13-8)17-7-5-3-4-6(11)9(7)14(15)16/h3-5H,2,11H2,1H3
InChIKeyVKCMSBWBAVTMGE-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.74
Rot. Bonds4

About 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline (PubChem CID 80895249) has the molecular formula C10H10N4O2S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
PubChem CID80895249
Molecular FormulaC10H10N4O2S2
Molecular Weight282.35 g/mol
Exact Mass282.02
IUPAC Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
SMILESCCc1nsc(Sc2cccc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H10N4O2S2/c1-2-8-12-10(18-13-8)17-7-5-3-4-6(11)9(7)14(15)16/h3-5H,2,11H2,1H3
InChIKeyVKCMSBWBAVTMGE-UHFFFAOYSA-N
XLogP2.74
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895166
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyridin-3-amine
CID 65275072
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
3-butylsulfanyl-2-nitroaniline
CID 11042431
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
2-nitro-3-pentylsulfanylaniline
CID 107765311
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-methyl-5-nitropyridin-2-amine
CID 80894200
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80883582
3-(2-methoxyethylsulfanyl)-2-nitroaniline
CID 80884375
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 80893135
5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
CID 104839283

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
The IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline (CID 80895249) is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
The canonical SMILES for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline is CCc1nsc(Sc2cccc(N)c2[N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
The InChIKey is VKCMSBWBAVTMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S2/c1-2-8-12-10(18-13-8)17-7-5-3-4-6(11)9(7)14(15)16/h3-5H,2,11H2,1H3.
What are the key properties of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline has a molecular weight of 282.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline is sourced from PubChem (CID 80895249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).