4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

C8H7N3S2 — CID 23171177

IUPAC4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nncs2)cc1
InChIInChI=1S/C8H7N3S2/c9-6-1-3-7(4-2-6)13-8-11-10-5-12-8/h1-5H,9H2
InChIKeyXQYYWSFSSCBHGH-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.27
Rot. Bonds2

About 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (PubChem CID 23171177) has the molecular formula C8H7N3S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
PubChem CID23171177
Molecular FormulaC8H7N3S2
Molecular Weight209.30 g/mol
Exact Mass209.01
IUPAC Name4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2nncs2)cc1
InChIInChI=1S/C8H7N3S2/c9-6-1-3-7(4-2-6)13-8-11-10-5-12-8/h1-5H,9H2
InChIKeyXQYYWSFSSCBHGH-UHFFFAOYSA-N
XLogP2.27
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.27
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 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The IUPAC name of 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (CID 23171177) is 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is Nc1ccc(Sc2nncs2)cc1.
What is the InChIKey of 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The InChIKey is XQYYWSFSSCBHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S2/c9-6-1-3-7(4-2-6)13-8-11-10-5-12-8/h1-5H,9H2.
What are the key properties of 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline has a molecular weight of 209.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 23171177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).