5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine

C14H17BrFN3S — CID 120902679

IUPAC5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
SMILESCC(C)N(Cc1cnc(N)s1)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFN3S/c1-9(2)19(8-12-6-18-14(17)20-12)7-10-5-11(15)3-4-13(10)16/h3-6,9H,7-8H2,1-2H3,(H2,17,18)
InChIKeyRMLHGPULWNMVSG-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.04
Rot. Bonds5

About 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine

5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine (PubChem CID 120902679) has the molecular formula C14H17BrFN3S and a molecular weight of 358.28 g/mol. Its IUPAC name is 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
PubChem CID120902679
Molecular FormulaC14H17BrFN3S
Molecular Weight358.28 g/mol
Exact Mass357.03
IUPAC Name5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
SMILESCC(C)N(Cc1cnc(N)s1)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFN3S/c1-9(2)19(8-12-6-18-14(17)20-12)7-10-5-11(15)3-4-13(10)16/h3-6,9H,7-8H2,1-2H3,(H2,17,18)
InChIKeyRMLHGPULWNMVSG-UHFFFAOYSA-N
XLogP4.04
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine (CID 120902679) is 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine is CC(C)N(Cc1cnc(N)s1)Cc1cc(Br)ccc1F.
What is the InChIKey of 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
The InChIKey is RMLHGPULWNMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3S/c1-9(2)19(8-12-6-18-14(17)20-12)7-10-5-11(15)3-4-13(10)16/h3-6,9H,7-8H2,1-2H3,(H2,17,18).
What are the key properties of 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine has a molecular weight of 358.28 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120902679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).