3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

C8H5Cl2N3S2 — CID 106891300

IUPAC3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(Sc2nncs2)c(Cl)c1
InChIInChI=1S/C8H5Cl2N3S2/c9-5-1-4(11)2-6(10)7(5)15-8-13-12-3-14-8/h1-3H,11H2
InChIKeyJBRLOQRAWCBHON-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.58
Rot. Bonds2

About 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (PubChem CID 106891300) has the molecular formula C8H5Cl2N3S2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
PubChem CID106891300
Molecular FormulaC8H5Cl2N3S2
Molecular Weight278.19 g/mol
Exact Mass276.93
IUPAC Name3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1cc(Cl)c(Sc2nncs2)c(Cl)c1
InChIInChI=1S/C8H5Cl2N3S2/c9-5-1-4(11)2-6(10)7(5)15-8-13-12-3-14-8/h1-3H,11H2
InChIKeyJBRLOQRAWCBHON-UHFFFAOYSA-N
XLogP3.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.58
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 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The IUPAC name of 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (CID 106891300) is 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is Nc1cc(Cl)c(Sc2nncs2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The InChIKey is JBRLOQRAWCBHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3S2/c9-5-1-4(11)2-6(10)7(5)15-8-13-12-3-14-8/h1-3H,11H2.
What are the key properties of 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline has a molecular weight of 278.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106891300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).