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CID 6803693

PubChem CID
6803693
Structure
CID 6803693_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
298.41 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6803693.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-butyl-5-[[2-(dimethylamino)ethylamino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

2.1.2 InChI

InChI=1S/C13H22N4O2S/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9,14H,4-8H2,1-3H3,(H,15,18,20)

2.1.3 InChIKey

TWVDIYLXDMFKAE-UHFFFAOYSA-N

2.1.4 SMILES

CCCCN1C(=O)C(=CNCCN(C)C)C(=O)NC1=S

2.2 Molecular Formula

C13H22N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.41 g/mol
Property Name
XLogP3-AA
Property Value
1.7
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
7
Property Name
Exact Mass
Property Value
298.14634713 g/mol
Property Name
Monoisotopic Mass
Property Value
298.14634713 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.8A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
421
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS