4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline

C9H7ClFN3S2 — CID 80606237

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2nnc(Cl)s2)cc1F
InChIInChI=1S/C9H7ClFN3S2/c10-9-14-13-8(16-9)4-15-5-1-2-7(12)6(11)3-5/h1-3H,4,12H2
InChIKeyJCUQGPDZSUXNSI-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.21
Rot. Bonds3

About 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline (PubChem CID 80606237) has the molecular formula C9H7ClFN3S2 and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline
PubChem CID80606237
Molecular FormulaC9H7ClFN3S2
Molecular Weight275.76 g/mol
Exact Mass274.98
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2nnc(Cl)s2)cc1F
InChIInChI=1S/C9H7ClFN3S2/c10-9-14-13-8(16-9)4-15-5-1-2-7(12)6(11)3-5/h1-3H,4,12H2
InChIKeyJCUQGPDZSUXNSI-UHFFFAOYSA-N
XLogP3.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.21
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-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline (CID 80606237) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline is Nc1ccc(SCc2nnc(Cl)s2)cc1F.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline?
The InChIKey is JCUQGPDZSUXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3S2/c10-9-14-13-8(16-9)4-15-5-1-2-7(12)6(11)3-5/h1-3H,4,12H2.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline has a molecular weight of 275.76 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 80606237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).