2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile

C11H12BrN3OS — CID 116980430

IUPAC2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CC(c2cc(Br)cs2)NC1=O
InChIInChI=1S/C11H12BrN3OS/c1-11(2,6-13)15-4-8(14-10(15)16)9-3-7(12)5-17-9/h3,5,8H,4H2,1-2H3,(H,14,16)
InChIKeyPWFIPRXFRVZFSM-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.88
Rot. Bonds2

About 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile

2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile (PubChem CID 116980430) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile
PubChem CID116980430
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CC(c2cc(Br)cs2)NC1=O
InChIInChI=1S/C11H12BrN3OS/c1-11(2,6-13)15-4-8(14-10(15)16)9-3-7(12)5-17-9/h3,5,8H,4H2,1-2H3,(H,14,16)
InChIKeyPWFIPRXFRVZFSM-UHFFFAOYSA-N
XLogP2.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile (CID 116980430) is 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CC(c2cc(Br)cs2)NC1=O.
What is the InChIKey of 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile?
The InChIKey is PWFIPRXFRVZFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-11(2,6-13)15-4-8(14-10(15)16)9-3-7(12)5-17-9/h3,5,8H,4H2,1-2H3,(H,14,16).
What are the key properties of 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile?
2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile has a molecular weight of 314.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116980430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).