3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine

C9H7ClFN3S2 — CID 3671756

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(SCc2c(F)cccc2Cl)ns1
InChIInChI=1S/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-13-8(12)16-14-9/h1-3H,4H2,(H2,12,13,14)
InChIKeyDNGLWXHGDRDESA-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.21
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine (PubChem CID 3671756) has the molecular formula C9H7ClFN3S2 and a molecular weight of 275.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
PubChem CID3671756
Molecular FormulaC9H7ClFN3S2
Molecular Weight275.76 g/mol
Exact Mass274.98
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(SCc2c(F)cccc2Cl)ns1
InChIInChI=1S/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-13-8(12)16-14-9/h1-3H,4H2,(H2,12,13,14)
InChIKeyDNGLWXHGDRDESA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine (CID 3671756) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine is Nc1nc(SCc2c(F)cccc2Cl)ns1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DNGLWXHGDRDESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-13-8(12)16-14-9/h1-3H,4H2,(H2,12,13,14).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine 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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 3671756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).