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126830-78-2 | Carbamodithioic acid, diethyl-, 2-oxo-2-[(4,5,6,7-tetrahydro-2-benzothiazolyl)amino]ethyl ester (9CI)
CAS No: 126830-78-2 Catalog No: AG000TBB MDL No:
Product Description
Catalog Number:
AG000TBB
Chemical Name:
Carbamodithioic acid, diethyl-, 2-oxo-2-[(4,5,6,7-tetrahydro-2-benzothiazolyl)amino]ethyl ester (9CI)
CAS Number:
126830-78-2
Molecular Formula:
C14H21N3OS3
Molecular Weight:
343.5310
IUPAC Name:
[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl] N,N-diethylcarbamodithioate
InChI:
InChI=1S/C14H21N3OS3/c1-3-17(4-2)14(19)20-9-12(18)16-13-15-10-7-5-6-8-11(10)21-13/h3-9H2,1-2H3,(H,15,16,18)
InChI Key:
AZCCSEDCJWTLGS-UHFFFAOYSA-N
SMILES:
CCN(C(=S)SCC(=O)Nc1nc2c(s1)CCCC2)CC
UNII:
9Y707M2PJH
NSC Number:
650842
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.085g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.522g/mol
Monoisotopic Mass:
343.085g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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