N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

C13H15BrFN3S — CID 65271419

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H15BrFN3S/c1-13(2,3)11-17-12(19-18-11)16-7-8-6-9(15)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,16,17,18)
InChIKeyVNSQSUBVCDFLGU-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.35
Rot. Bonds3

About N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (PubChem CID 65271419) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
PubChem CID65271419
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H15BrFN3S/c1-13(2,3)11-17-12(19-18-11)16-7-8-6-9(15)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,16,17,18)
InChIKeyVNSQSUBVCDFLGU-UHFFFAOYSA-N
XLogP4.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (CID 65271419) is N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCc2cc(F)ccc2Br)n1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The InChIKey is VNSQSUBVCDFLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-13(2,3)11-17-12(19-18-11)16-7-8-6-9(15)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,16,17,18).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine has a molecular weight of 344.25 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).