1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile

C13H11BrN2S2 — CID 116969424

IUPAC1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(Cc2nc(-c3cc(Br)cs3)cs2)CCC1
InChIInChI=1S/C13H11BrN2S2/c14-9-4-11(17-6-9)10-7-18-12(16-10)5-13(8-15)2-1-3-13/h4,6-7H,1-3,5H2
InChIKeyZYTYQIOYFZPEGU-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.87
Rot. Bonds3

About 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile

1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile (PubChem CID 116969424) has the molecular formula C13H11BrN2S2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile
PubChem CID116969424
Molecular FormulaC13H11BrN2S2
Molecular Weight339.28 g/mol
Exact Mass337.95
IUPAC Name1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(Cc2nc(-c3cc(Br)cs3)cs2)CCC1
InChIInChI=1S/C13H11BrN2S2/c14-9-4-11(17-6-9)10-7-18-12(16-10)5-13(8-15)2-1-3-13/h4,6-7H,1-3,5H2
InChIKeyZYTYQIOYFZPEGU-UHFFFAOYSA-N
XLogP4.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclopropan-1-amine
CID 116969864
1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
CID 65389916
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol
CID 116965991
4-(4-bromothiophen-2-yl)-2-(3-chloropropyl)-1,3-thiazole
CID 116968611
1-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]cyclopropane-1-carbonitrile
CID 116890793
1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
CID 104812885
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929246
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 65376198
[1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclobutyl]methanamine
CID 116902686
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
3-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]cyclobutan-1-amine
CID 116965509
1-(thiophen-3-ylmethyl)cyclopentane-1-carbonitrile
CID 65377433

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile (CID 116969424) is 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile is N#CC1(Cc2nc(-c3cc(Br)cs3)cs2)CCC1.
What is the InChIKey of 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile?
The InChIKey is ZYTYQIOYFZPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S2/c14-9-4-11(17-6-9)10-7-18-12(16-10)5-13(8-15)2-1-3-13/h4,6-7H,1-3,5H2.
What are the key properties of 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile?
1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile has a molecular weight of 339.28 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116969424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).