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CID 47172110

PubChem CID
47172110
Structure
CID 47172110_small.png
Molecular Formula
Status
Non-live
Molecular Weight
250.30 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47172110.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-3-[3-(propan-2-ylcarbamoylamino)phenyl]urea

2.1.2 InChI

InChI=1S/C12H18N4O2/c1-8(2)14-12(18)16-10-6-4-5-9(7-10)15-11(17)13-3/h4-8H,1-3H3,(H2,13,15,17)(H2,14,16,18)

2.1.3 InChIKey

VGHKDYZRDLYJHE-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)NC(=O)NC1=CC=CC(=C1)NC(=O)NC

2.2 Molecular Formula

C12H18N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
250.30 g/mol
Property Name
XLogP3
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
250.14297583 g/mol
Property Name
Monoisotopic Mass
Property Value
250.14297583 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.3 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
294
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