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

C10H9ClFN3S — CID 107648925

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nncs1)c1ccc(F)cc1Cl
InChIInChI=1S/C10H9ClFN3S/c1-6(14-10-15-13-5-16-10)8-3-2-7(12)4-9(8)11/h2-6H,1H3,(H,14,15)
InChIKeyKXOSCBPNQFWCND-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.50
Rot. Bonds3

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

N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 107648925) has the molecular formula C10H9ClFN3S and a molecular weight of 257.72 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID107648925
Molecular FormulaC10H9ClFN3S
Molecular Weight257.72 g/mol
Exact Mass257.02
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nncs1)c1ccc(F)cc1Cl
InChIInChI=1S/C10H9ClFN3S/c1-6(14-10-15-13-5-16-10)8-3-2-7(12)4-9(8)11/h2-6H,1H3,(H,14,15)
InChIKeyKXOSCBPNQFWCND-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine (CID 107648925) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine is CC(Nc1nncs1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KXOSCBPNQFWCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S/c1-6(14-10-15-13-5-16-10)8-3-2-7(12)4-9(8)11/h2-6H,1H3,(H,14,15).
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 257.72 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).