3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile

C7H8BrN3S — CID 79399095

IUPAC3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc(Br)cs1
InChIInChI=1S/C7H8BrN3S/c1-11(4-2-3-9)7-10-6(8)5-12-7/h5H,2,4H2,1H3
InChIKeyMDTAGGDHBHSWCC-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.26
Rot. Bonds3

About 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile

3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile (PubChem CID 79399095) has the molecular formula C7H8BrN3S and a molecular weight of 246.13 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile
PubChem CID79399095
Molecular FormulaC7H8BrN3S
Molecular Weight246.13 g/mol
Exact Mass244.96
IUPAC Name3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc(Br)cs1
InChIInChI=1S/C7H8BrN3S/c1-11(4-2-3-9)7-10-6(8)5-12-7/h5H,2,4H2,1H3
InChIKeyMDTAGGDHBHSWCC-UHFFFAOYSA-N
XLogP2.26
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile (CID 79399095) is 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile is CN(CCC#N)c1nc(Br)cs1.
What is the InChIKey of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile?
The InChIKey is MDTAGGDHBHSWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3S/c1-11(4-2-3-9)7-10-6(8)5-12-7/h5H,2,4H2,1H3.
What are the key properties of 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile?
3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile has a molecular weight of 246.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanenitrile is sourced from PubChem (CID 79399095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).