N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine

C10H9ClFN3S — CID 39854543

IUPACN-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C10H9ClFN3S/c1-2-9-14-15-10(16-9)13-6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,13,15)
InChIKeyPLSDHBHIPVHPTK-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.64
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine

N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 39854543) has the molecular formula C10H9ClFN3S and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID39854543
Molecular FormulaC10H9ClFN3S
Molecular Weight257.72 g/mol
Exact Mass257.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C10H9ClFN3S/c1-2-9-14-15-10(16-9)13-6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,13,15)
InChIKeyPLSDHBHIPVHPTK-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine (CID 39854543) is N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is PLSDHBHIPVHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S/c1-2-9-14-15-10(16-9)13-6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,13,15).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 257.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 39854543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).