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

C9H7ClFN3S2 — CID 80606846

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)cc(SCc2nnc(Cl)s2)c1
InChIInChI=1S/C9H7ClFN3S2/c10-9-14-13-8(16-9)4-15-7-2-5(11)1-6(12)3-7/h1-3H,4,12H2
InChIKeyMNGGAFDOIKRZLQ-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.21
Rot. Bonds3

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

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline (PubChem CID 80606846) has the molecular formula C9H7ClFN3S2 and a molecular weight of 275.76 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline
PubChem CID80606846
Molecular FormulaC9H7ClFN3S2
Molecular Weight275.76 g/mol
Exact Mass274.98
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)cc(SCc2nnc(Cl)s2)c1
InChIInChI=1S/C9H7ClFN3S2/c10-9-14-13-8(16-9)4-15-7-2-5(11)1-6(12)3-7/h1-3H,4,12H2
InChIKeyMNGGAFDOIKRZLQ-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 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline (CID 80606846) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline is Nc1cc(F)cc(SCc2nnc(Cl)s2)c1.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is MNGGAFDOIKRZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3S2/c10-9-14-13-8(16-9)4-15-7-2-5(11)1-6(12)3-7/h1-3H,4,12H2.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline?
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-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 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 80606846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).