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

C12H13BrFN3S — CID 65271473

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C12H13BrFN3S/c1-7(2)11-16-12(18-17-11)15-6-8-5-9(14)3-4-10(8)13/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyHFXMDOCIBJYCOY-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.18
Rot. Bonds4

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

N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65271473) has the molecular formula C12H13BrFN3S and a molecular weight of 330.23 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65271473
Molecular FormulaC12H13BrFN3S
Molecular Weight330.23 g/mol
Exact Mass329.00
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C12H13BrFN3S/c1-7(2)11-16-12(18-17-11)15-6-8-5-9(14)3-4-10(8)13/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyHFXMDOCIBJYCOY-UHFFFAOYSA-N
XLogP4.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.18
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-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65271473) is N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCc2cc(F)ccc2Br)n1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is HFXMDOCIBJYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c1-7(2)11-16-12(18-17-11)15-6-8-5-9(14)3-4-10(8)13/h3-5,7H,6H2,1-2H3,(H,15,16,17).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 330.23 g/mol, XLogP of 4.18, 4 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-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).