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

C9H8N4O2S2 — CID 80895166

IUPAC3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
SMILESCc1nsc(Sc2cccc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C9H8N4O2S2/c1-5-11-9(17-12-5)16-7-4-2-3-6(10)8(7)13(14)15/h2-4H,10H2,1H3
InChIKeyFOFSGNBKMJUMHW-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.49
Rot. Bonds3

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

3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline (PubChem CID 80895166) has the molecular formula C9H8N4O2S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
PubChem CID80895166
Molecular FormulaC9H8N4O2S2
Molecular Weight268.32 g/mol
Exact Mass268.01
IUPAC Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
SMILESCc1nsc(Sc2cccc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C9H8N4O2S2/c1-5-11-9(17-12-5)16-7-4-2-3-6(10)8(7)13(14)15/h2-4H,10H2,1H3
InChIKeyFOFSGNBKMJUMHW-UHFFFAOYSA-N
XLogP2.49
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.49
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-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895249
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
2-amino-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 115547709
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
CID 107352812
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80883582
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
3-butylsulfanyl-2-nitroaniline
CID 11042431
2-nitro-3-pentylsulfanylaniline
CID 107765311
3-(2-methoxyethylsulfanyl)-2-nitroaniline
CID 80884375
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 80893135

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
The IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline (CID 80895166) is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline.
What is the SMILES notation for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
The canonical SMILES for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline is Cc1nsc(Sc2cccc(N)c2[N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
The InChIKey is FOFSGNBKMJUMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S2/c1-5-11-9(17-12-5)16-7-4-2-3-6(10)8(7)13(14)15/h2-4H,10H2,1H3.
What are the key properties of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline?
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline has a molecular weight of 268.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline is sourced from PubChem (CID 80895166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).