3-(thiadiazol-4-yl)aniline

C8H7N3S — CID 3164938

IUPAC3-(thiadiazol-4-yl)aniline
SMILESNc1cccc(-c2csnn2)c1
InChIInChI=1S/C8H7N3S/c9-7-3-1-2-6(4-7)8-5-12-11-10-8/h1-5H,9H2
InChIKeyMHPFVGQSGTVRPC-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.79
Rot. Bonds1

About 3-(thiadiazol-4-yl)aniline

3-(thiadiazol-4-yl)aniline (PubChem CID 3164938) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 3-(thiadiazol-4-yl)aniline.

Molecular Properties

Compound Name3-(thiadiazol-4-yl)aniline
PubChem CID3164938
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name3-(thiadiazol-4-yl)aniline
SMILESNc1cccc(-c2csnn2)c1
InChIInChI=1S/C8H7N3S/c9-7-3-1-2-6(4-7)8-5-12-11-10-8/h1-5H,9H2
InChIKeyMHPFVGQSGTVRPC-UHFFFAOYSA-N
XLogP1.79
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(thiadiazol-4-yl)aniline?
The IUPAC name of 3-(thiadiazol-4-yl)aniline (CID 3164938) is 3-(thiadiazol-4-yl)aniline.
What is the SMILES notation for 3-(thiadiazol-4-yl)aniline?
The canonical SMILES for 3-(thiadiazol-4-yl)aniline is Nc1cccc(-c2csnn2)c1.
What is the InChIKey of 3-(thiadiazol-4-yl)aniline?
The InChIKey is MHPFVGQSGTVRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c9-7-3-1-2-6(4-7)8-5-12-11-10-8/h1-5H,9H2.
What are the key properties of 3-(thiadiazol-4-yl)aniline?
3-(thiadiazol-4-yl)aniline has a molecular weight of 177.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiadiazol-4-yl)aniline is sourced from PubChem (CID 3164938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).