2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile

C13H12BrN3S — CID 114127723

IUPAC2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESCCc1cnc(CNc2cccc(Br)c2C#N)s1
InChIInChI=1S/C13H12BrN3S/c1-2-9-7-17-13(18-9)8-16-12-5-3-4-11(14)10(12)6-15/h3-5,7,16H,2,8H2,1H3
InChIKeyQIEYAYXMHSBTTR-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.95
Rot. Bonds4

About 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile

2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile (PubChem CID 114127723) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile
PubChem CID114127723
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile
SMILESCCc1cnc(CNc2cccc(Br)c2C#N)s1
InChIInChI=1S/C13H12BrN3S/c1-2-9-7-17-13(18-9)8-16-12-5-3-4-11(14)10(12)6-15/h3-5,7,16H,2,8H2,1H3
InChIKeyQIEYAYXMHSBTTR-UHFFFAOYSA-N
XLogP3.95
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[(3-methyl-2-pyridinyl)methylamino]benzonitrile
CID 114881034
2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile
CID 113338467
5,6-diethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methylamino]pyridazine-4-carbonitrile
CID 103757119
2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 114880886
2-bromo-6-[(4-methyl-3-pyridinyl)methylamino]benzonitrile
CID 114956144
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 114880753
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
2-bromo-6-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 114881026
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 62653886
3-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylbenzamide
CID 113245129
2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 114881000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile (CID 114127723) is 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile is CCc1cnc(CNc2cccc(Br)c2C#N)s1.
What is the InChIKey of 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
The InChIKey is QIEYAYXMHSBTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-2-9-7-17-13(18-9)8-16-12-5-3-4-11(14)10(12)6-15/h3-5,7,16H,2,8H2,1H3.
What are the key properties of 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile?
2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile has a molecular weight of 322.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(5-ethyl-1,3-thiazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 114127723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).