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CID 47442468

PubChem CID
47442468
Structure
CID 47442468_small.png
Molecular Formula
Status
Non-live
Molecular Weight
345.2 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47442468.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-bromoprop-2-enyl)-3-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)urea

2.1.2 InChI

InChI=1S/C10H9BrN4OS2/c1-6(11)4-12-9(16)13-10-15-14-8(18-10)7-2-3-17-5-7/h2-3,5H,1,4H2,(H2,12,13,15,16)

2.1.3 InChIKey

VLZALBLJSGZODD-UHFFFAOYSA-N

2.1.4 SMILES

C=C(CNC(=O)NC1=NN=C(S1)C2=CSC=C2)Br

2.2 Molecular Formula

C10H9BrN4OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
345.2 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
343.94012 g/mol
Property Name
Monoisotopic Mass
Property Value
343.94012 g/mol
Property Name
Topological Polar Surface Area
Property Value
123A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
331
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS