4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine

C9H13BrN2O2S — CID 107389713

IUPAC4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine
SMILESCC1(C)OCC(CNc2nc(Br)cs2)O1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2)13-4-6(14-9)3-11-8-12-7(10)5-15-8/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyYHMILZLFBFRXDP-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.47
Rot. Bonds3

About 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine

4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 107389713) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine
PubChem CID107389713
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine
SMILESCC1(C)OCC(CNc2nc(Br)cs2)O1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2)13-4-6(14-9)3-11-8-12-7(10)5-15-8/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyYHMILZLFBFRXDP-UHFFFAOYSA-N
XLogP2.47
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine (CID 107389713) is 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine is CC1(C)OCC(CNc2nc(Br)cs2)O1.
What is the InChIKey of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is YHMILZLFBFRXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-9(2)13-4-6(14-9)3-11-8-12-7(10)5-15-8/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine?
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 293.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 107389713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).