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CID 47447469

PubChem CID
47447469
Structure
CID 47447469_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.36 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47447469.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[ethyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

2.1.2 InChI

InChI=1S/C13H16N4OS/c1-4-17(3)11-7-5-10(6-8-11)12(18)14-13-16-15-9(2)19-13/h5-8H,4H2,1-3H3,(H,14,16,18)

2.1.3 InChIKey

QXVFUNLENXNYLC-UHFFFAOYSA-N

2.1.4 SMILES

CCN(C)C1=CC=C(C=C1)C(=O)NC2=NN=C(S2)C

2.2 Molecular Formula

C13H16N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.36 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
276.10448232 g/mol
Property Name
Monoisotopic Mass
Property Value
276.10448232 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
307
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