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

C10H11N3S2 — CID 112648834

IUPAC3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCc1cc(N)cc(Sc2nc(C)ns2)c1
InChIInChI=1S/C10H11N3S2/c1-6-3-8(11)5-9(4-6)14-10-12-7(2)13-15-10/h3-5H,11H2,1-2H3
InChIKeyXEZAASUMJQXMNP-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.89
Rot. Bonds2

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

3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (PubChem CID 112648834) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
PubChem CID112648834
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCc1cc(N)cc(Sc2nc(C)ns2)c1
InChIInChI=1S/C10H11N3S2/c1-6-3-8(11)5-9(4-6)14-10-12-7(2)13-15-10/h3-5H,11H2,1-2H3
InChIKeyXEZAASUMJQXMNP-UHFFFAOYSA-N
XLogP2.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The IUPAC name of 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (CID 112648834) is 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.
What is the SMILES notation for 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The canonical SMILES for 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is Cc1cc(N)cc(Sc2nc(C)ns2)c1.
What is the InChIKey of 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The InChIKey is XEZAASUMJQXMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-6-3-8(11)5-9(4-6)14-10-12-7(2)13-15-10/h3-5H,11H2,1-2H3.
What are the key properties of 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline has a molecular weight of 237.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is sourced from PubChem (CID 112648834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).