2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline

C9H9N3S2 — CID 58148418

IUPAC2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline
SMILESCSc1nnc(-c2ccccc2N)s1
InChIInChI=1S/C9H9N3S2/c1-13-9-12-11-8(14-9)6-4-2-3-5-7(6)10/h2-5H,10H2,1H3
InChIKeyIUUWWLVPNLQJMH-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.51
Rot. Bonds2

About 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline

2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline (PubChem CID 58148418) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline.

Molecular Properties

Compound Name2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline
PubChem CID58148418
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline
SMILESCSc1nnc(-c2ccccc2N)s1
InChIInChI=1S/C9H9N3S2/c1-13-9-12-11-8(14-9)6-4-2-3-5-7(6)10/h2-5H,10H2,1H3
InChIKeyIUUWWLVPNLQJMH-UHFFFAOYSA-N
XLogP2.51
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.51
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 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline?
The IUPAC name of 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline (CID 58148418) is 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline.
What is the SMILES notation for 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline?
The canonical SMILES for 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline is CSc1nnc(-c2ccccc2N)s1.
What is the InChIKey of 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline?
The InChIKey is IUUWWLVPNLQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-13-9-12-11-8(14-9)6-4-2-3-5-7(6)10/h2-5H,10H2,1H3.
What are the key properties of 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline?
2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline has a molecular weight of 223.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)aniline is sourced from PubChem (CID 58148418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).