Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 11th, 2004 |
18 |
No
|
Other Names:
barb-
4,6(1H,5H)-Pyrimidinedione, 5-(2-cyclohexen-1-yl)dihydro-5-(2-propenyl)-2-thioxo-, monosodium salt; Barbituric acid, 5-allyl-5-(2-cyclohexen-1-yl)-2-thio-, sodium salt; EINECS 222-595-8; Intranarcon; Intranarcone; Kemithal; LS-23698; Sodium 5-allyl-5-(del
4,6(1H,5H)-Pyrimidinedione, 5-(2-cyclohexen-1-yl)dihydro-5-(2-propenyl)-2-thioxo-; 5-Allyl-5-(2-cyclohexen-1-yl)-2-thiobarbituric acid; 5-delta(sup 2:3)-Cyclohexenyl-5-allyl-2-thiobarbituric acid; Barbituric acid, 5-allyl-5-(2-cyclohexen-1-yl)-2-thio-; C1
INN
MI)
Thialbarbital (BAN
Download:
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SDF
SMILES
Flexibase
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
1.84 |
2.97 |
-35.25 |
1 |
4 |
-1 |
65 |
263.342 |
3 |
↓
|
|
Mid
Mid (pH 6-8)
|
1.84 |
3.77 |
-33.96 |
1 |
4 |
-1 |
65 |
263.342 |
3 |
↓
|
|
Mid
Mid (pH 6-8)
|
1.99 |
4.86 |
-5.77 |
2 |
4 |
0 |
58 |
264.35 |
3 |
↓
|
No pre-computed analogs available. Try a structural similarity search.
