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132118-19-5 | 1-Cyclohexene-1-carbothioamide, N,N-bis(phenylmethyl)-
CAS No: 132118-19-5 Catalog No: AG001091 MDL No:
Product Description
Catalog Number:
AG001091
Chemical Name:
1-Cyclohexene-1-carbothioamide, N,N-bis(phenylmethyl)-
CAS Number:
132118-19-5
Molecular Formula:
C21H23NS
Molecular Weight:
321.4790
IUPAC Name:
N,N-dibenzylcyclohexene-1-carbothioamide
InChI:
InChI=1S/C21H23NS/c23-21(20-14-8-3-9-15-20)22(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-14H,3,8-9,15-17H2
InChI Key:
MPRRGKPTEIOFQW-UHFFFAOYSA-N
SMILES:
S=C(N(Cc1ccccc1)Cc1ccccc1)C1=CCCCC1
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.155g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.482g/mol
Monoisotopic Mass:
321.155g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Neutron diffraction analysis of deuterium transfer in chiral beta-thiolactam formation in the crystalline state. | Acta crystallographica. Section B, Structural science 20060201 |
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