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

C12H14BrFN2S — CID 113492490

IUPACN-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)C1CN=C(Nc2ccc(Br)c(F)c2)S1
InChIInChI=1S/C12H14BrFN2S/c1-7(2)11-6-15-12(17-11)16-8-3-4-9(13)10(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyYSYGCJNEYYPECQ-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.13
Rot. Bonds2

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

N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 113492490) has the molecular formula C12H14BrFN2S and a molecular weight of 317.23 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID113492490
Molecular FormulaC12H14BrFN2S
Molecular Weight317.23 g/mol
Exact Mass316.00
IUPAC NameN-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)C1CN=C(Nc2ccc(Br)c(F)c2)S1
InChIInChI=1S/C12H14BrFN2S/c1-7(2)11-6-15-12(17-11)16-8-3-4-9(13)10(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyYSYGCJNEYYPECQ-UHFFFAOYSA-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 N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 113492490) is N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is CC(C)C1CN=C(Nc2ccc(Br)c(F)c2)S1.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is YSYGCJNEYYPECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2S/c1-7(2)11-6-15-12(17-11)16-8-3-4-9(13)10(14)5-8/h3-5,7,11H,6H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
N-(4-bromo-3-fluorophenyl)-5-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 N-(4-bromo-3-fluorophenyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 113492490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).