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138369-64-9 | Benzenesulfonic acid, 4-[[[(diethylamino)thioxomethyl]amino]carbonyl]-
CAS No: 138369-64-9 Catalog No: AG0018N8 MDL No:
Product Description
Catalog Number:
AG0018N8
Chemical Name:
Benzenesulfonic acid, 4-[[[(diethylamino)thioxomethyl]amino]carbonyl]-
CAS Number:
138369-64-9
Molecular Formula:
C12H16N2O4S2
Molecular Weight:
316.3964
IUPAC Name:
4-(diethylcarbamothioylcarbamoyl)benzenesulfonic acid
InChI:
InChI=1S/C12H16N2O4S2/c1-3-14(4-2)12(19)13-11(15)9-5-7-10(8-6-9)20(16,17)18/h5-8H,3-4H2,1-2H3,(H,13,15,19)(H,16,17,18)
InChI Key:
VKVAAEFNLWIEDX-UHFFFAOYSA-N
SMILES:
CCN(C(=S)NC(=O)c1ccc(cc1)S(=O)(=O)O)CC
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.055g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
316.39g/mol
Monoisotopic Mass:
316.055g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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