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126830-80-6 | 1-Piperidinecarbodithioic acid, 2-oxo-2-[(4,5,6,7-tetrahydro-2-benzothiazolyl)amino]ethyl ester
CAS No: 126830-80-6 Catalog No: AG000TBA MDL No:
Product Description
Catalog Number:
AG000TBA
Chemical Name:
1-Piperidinecarbodithioic acid, 2-oxo-2-[(4,5,6,7-tetrahydro-2-benzothiazolyl)amino]ethyl ester
CAS Number:
126830-80-6
Molecular Formula:
C15H21N3OS3
Molecular Weight:
355.5417
IUPAC Name:
[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl] piperidine-1-carbodithioate
InChI:
InChI=1S/C15H21N3OS3/c19-13(10-21-15(20)18-8-4-1-5-9-18)17-14-16-11-6-2-3-7-12(11)22-14/h1-10H2,(H,16,17,19)
InChI Key:
HZICTKBQMOJVKO-UHFFFAOYSA-N
SMILES:
O=C(Nc1nc2c(s1)CCCC2)CSC(=S)N1CCCCC1
NSC Number:
650843
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.085g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
355.533g/mol
Monoisotopic Mass:
355.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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