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

C15H10ClF2N3S2 — CID 2453656

IUPAC5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CSc2nnc(Nc3ccccc3F)s2)c(Cl)c1
InChIInChI=1S/C15H10ClF2N3S2/c16-11-7-10(17)6-5-9(11)8-22-15-21-20-14(23-15)19-13-4-2-1-3-12(13)18/h1-7H,8H2,(H,19,20)
InChIKeyNZLMQCVJARIOCC-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.51
Rot. Bonds5

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

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2453656) has the molecular formula C15H10ClF2N3S2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID2453656
Molecular FormulaC15H10ClF2N3S2
Molecular Weight369.85 g/mol
Exact Mass369.00
IUPAC Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CSc2nnc(Nc3ccccc3F)s2)c(Cl)c1
InChIInChI=1S/C15H10ClF2N3S2/c16-11-7-10(17)6-5-9(11)8-22-15-21-20-14(23-15)19-13-4-2-1-3-12(13)18/h1-7H,8H2,(H,19,20)
InChIKeyNZLMQCVJARIOCC-UHFFFAOYSA-N
XLogP5.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine (CID 2453656) is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine is Fc1ccc(CSc2nnc(Nc3ccccc3F)s2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NZLMQCVJARIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3S2/c16-11-7-10(17)6-5-9(11)8-22-15-21-20-14(23-15)19-13-4-2-1-3-12(13)18/h1-7H,8H2,(H,19,20).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 369.85 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2453656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).