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CID 43148488

PubChem CID
43148488
Structure
CID 43148488_small.png
Molecular Formula
Status
Non-live
Molecular Weight
203.3 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43148488.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(pentan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione

2.1.2 InChI

InChI=1S/C7H13N3S2/c1-3-4-5(2)8-6-9-10-7(11)12-6/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)

2.1.3 InChIKey

CUHFZSLYLGYZMQ-UHFFFAOYSA-N

2.1.4 SMILES

CCCC(C)NC1=NNC(=S)S1

2.2 Molecular Formula

C7H13N3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
203.3 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
203.05508977 g/mol
Property Name
Monoisotopic Mass
Property Value
203.05508977 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.8 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
203
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
1
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