[Synonyms]
Oprea1_510461
ZINC00881481
BAS 02818607
1-(3,4-Dimethoxy-benzoyl)-3-(5-ethyl-[1,3,4]thiadiazol-2-yl)-thiourea
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3,4-dimethoxybenzamide
Canonical SMILES: CCC1=NN=C(S1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1/C14H16N4O3S2/c1-4-11-17-18-14(23-11)16-13(22)15-12(19)8-5-6-9
(20-2)10(7-8)21-3/h5-7H,4H2,1-3H3,(H2,15,16,18,19,22)/f/h15-16H
Oprea1_510461
ZINC00881481
BAS 02818607
1-(3,4-Dimethoxy-benzoyl)-3-(5-ethyl-[1,3,4]thiadiazol-2-yl)-thiourea
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 352.43184 [g/mol] |
| Molecular Formula | C14H16N4O3S2 |
| XLogP | 2.5 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 5 |
| Tautomer Count | 8 |
| Exact Mass | 352.066382 |
| MonoIsotopic Mass | 352.066382 |
| Topological Polar Surface Area | 85.4 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 427 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3,4-dimethoxybenzamide
Canonical SMILES: CCC1=NN=C(S1)NC(=S)NC(=O)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1/C14H16N4O3S2/c1-4-11-17-18-14(23-11)16-13(22)15-12(19)8-5-6-9
(20-2)10(7-8)21-3/h5-7H,4H2,1-3H3,(H2,15,16,18,19,22)/f/h15-16H
