N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine

C17H14Cl2FN3S — CID 3989458

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(Cc2nsc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H14Cl2FN3S/c18-13-4-3-12(15(19)10-13)7-8-21-17-22-16(23-24-17)9-11-1-5-14(20)6-2-11/h1-6,10H,7-9H2,(H,21,22,23)
InChIKeyUBDQVVWAUYCIJW-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.23
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine

N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 3989458) has the molecular formula C17H14Cl2FN3S and a molecular weight of 382.29 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID3989458
Molecular FormulaC17H14Cl2FN3S
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESFc1ccc(Cc2nsc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H14Cl2FN3S/c18-13-4-3-12(15(19)10-13)7-8-21-17-22-16(23-24-17)9-11-1-5-14(20)6-2-11/h1-6,10H,7-9H2,(H,21,22,23)
InChIKeyUBDQVVWAUYCIJW-UHFFFAOYSA-N
XLogP5.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 3989458) is N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is Fc1ccc(Cc2nsc(NCCc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is UBDQVVWAUYCIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3S/c18-13-4-3-12(15(19)10-13)7-8-21-17-22-16(23-24-17)9-11-1-5-14(20)6-2-11/h1-6,10H,7-9H2,(H,21,22,23).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 382.29 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 3989458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).