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CID 60905851

PubChem CID
60905851
Structure
CID 60905851_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
234.36 g/mol
Dates
  • Create:
    2012-10-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60905851.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-N-(3-phenylpropyl)-4,5-dihydro-1,3-thiazol-2-amine

2.1.2 InChI

InChI=1S/C13H18N2S/c1-11-10-16-13(15-11)14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,14,15)

2.1.3 InChIKey

NXAQJRSTSRXUJV-UHFFFAOYSA-N

2.1.4 SMILES

CC1CSC(=N1)NCCCC2=CC=CC=C2

2.2 Molecular Formula

C13H18N2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.36 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
234.11906976 g/mol
Property Name
Monoisotopic Mass
Property Value
234.11906976 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.7 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
234
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