10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

ID:161
Name:S-ethyl N,N-dipropylcarbamothioate
Description:Original non-IUPAC name was: carbamothioic acid, dipropyl-, S-ethyl ester
Labels:Training
CAS:759-94-4
InChi Code:InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.74

experimental value

-1.505

Eq1: Full model (Training set)

-1.597

Eq2: Split model (Training set)