CID 6803693
PubChem CID
6803693
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
298.41 g/mol
Dates
- Create:2006-06-06
Chemical Structure Depiction
1-butyl-5-[[2-(dimethylamino)ethylamino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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)
TWVDIYLXDMFKAE-UHFFFAOYSA-N
CCCCN1C(=O)C(=CNCCN(C)C)C(=O)NC1=S
C13H22N4O2S
Property Name
Property Value
Reference
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
Old substance
Old substance
Old substance
CONTENTS