2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline

C10H10N4O2S2 — CID 107352812

IUPAC2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
SMILESCc1nsc(SCc2cccc([N+](=O)[O-])c2N)n1
InChIInChI=1S/C10H10N4O2S2/c1-6-12-10(18-13-6)17-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5,11H2,1H3
InChIKeyVWMJOZJRICFDHY-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.63
Rot. Bonds4

About 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline

2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline (PubChem CID 107352812) has the molecular formula C10H10N4O2S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
PubChem CID107352812
Molecular FormulaC10H10N4O2S2
Molecular Weight282.35 g/mol
Exact Mass282.02
IUPAC Name2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
SMILESCc1nsc(SCc2cccc([N+](=O)[O-])c2N)n1
InChIInChI=1S/C10H10N4O2S2/c1-6-12-10(18-13-6)17-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5,11H2,1H3
InChIKeyVWMJOZJRICFDHY-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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

5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 107349734
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 115558308
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
CID 107352827
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895166
methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
CID 115461043
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 107352732

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline?
The IUPAC name of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline (CID 107352812) is 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline.
What is the SMILES notation for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline?
The canonical SMILES for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline is Cc1nsc(SCc2cccc([N+](=O)[O-])c2N)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline?
The InChIKey is VWMJOZJRICFDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S2/c1-6-12-10(18-13-6)17-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5,11H2,1H3.
What are the key properties of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline?
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline has a molecular weight of 282.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline is sourced from PubChem (CID 107352812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).