2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile

C12H11BrN2S2 — CID 116891532

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C12H11BrN2S2/c1-7(2)9(4-14)10-6-17-12(15-10)11-3-8(13)5-16-11/h3,5-7,9H,1-2H3
InChIKeyOQFFXYYLRIXQTC-UHFFFAOYSA-N
MW327.27 g/mol
LogP4.90
Rot. Bonds3

About 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile (PubChem CID 116891532) has the molecular formula C12H11BrN2S2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile
PubChem CID116891532
Molecular FormulaC12H11BrN2S2
Molecular Weight327.27 g/mol
Exact Mass325.95
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C12H11BrN2S2/c1-7(2)9(4-14)10-6-17-12(15-10)11-3-8(13)5-16-11/h3,5-7,9H,1-2H3
InChIKeyOQFFXYYLRIXQTC-UHFFFAOYSA-N
XLogP4.90
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
CID 116889231
3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891535
3-methyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891536
2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
CID 116964631
1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
CID 116890793
2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359852
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891477
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525506
6-(4-bromothiophen-2-yl)-2-(propylamino)pyridine-3-carbonitrile
CID 107355274
(1S)-1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 103832537
4-(2-bromophenyl)-2-(4-bromothiophen-2-yl)-1,3-thiazole
CID 79831158

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile (CID 116891532) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile is CC(C)C(C#N)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile?
The InChIKey is OQFFXYYLRIXQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S2/c1-7(2)9(4-14)10-6-17-12(15-10)11-3-8(13)5-16-11/h3,5-7,9H,1-2H3.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile has a molecular weight of 327.27 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile is sourced from PubChem (CID 116891532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).