(4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

C12H14BrFN2S — CID 79246598

IUPAC(4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)[C@H]1CSC(Nc2ccc(Br)c(F)c2)=N1
InChIInChI=1S/C12H14BrFN2S/c1-7(2)11-6-17-12(16-11)15-8-3-4-9(13)10(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyDKQDPWUZKRDQNY-LLVKDONJSA-N
MW317.23 g/mol
LogP4.13
Rot. Bonds2

About (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

(4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 79246598) has the molecular formula C12H14BrFN2S and a molecular weight of 317.23 g/mol. Its IUPAC name is (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID79246598
Molecular FormulaC12H14BrFN2S
Molecular Weight317.23 g/mol
Exact Mass316.00
IUPAC Name(4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)[C@H]1CSC(Nc2ccc(Br)c(F)c2)=N1
InChIInChI=1S/C12H14BrFN2S/c1-7(2)11-6-17-12(16-11)15-8-3-4-9(13)10(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyDKQDPWUZKRDQNY-LLVKDONJSA-N
XLogP4.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 79246598) is (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is CC(C)[C@H]1CSC(Nc2ccc(Br)c(F)c2)=N1.
What is the InChIKey of (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is DKQDPWUZKRDQNY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrFN2S/c1-7(2)11-6-17-12(16-11)15-8-3-4-9(13)10(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 317.23 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-bromo-3-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 79246598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).