[Synonyms]
Oprea1_011500
STK243769
ZINC00881669
BAS 02819105
1-Pyridin-3-ylmethyl-3-(3,4,5-trimethoxy-benzoyl)-thiourea
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3,4,5-trimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NCC2=CN=CC=C2
InChI: InChI=1/C17H19N3O4S/c1-22-13-7-12(8-14(23-2)15(13)24-3)16(21)20-17(25)
19-10-11-5-4-6-18-9-11/h4-9H,10H2,1-3H3,(H2,19,20,21,25)/f/h19-20H
Oprea1_011500
STK243769
ZINC00881669
BAS 02819105
1-Pyridin-3-ylmethyl-3-(3,4,5-trimethoxy-benzoyl)-thiourea
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 361.41546 [g/mol] |
| Molecular Formula | C17H19N3O4S |
| XLogP | 1 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 6 |
| Tautomer Count | 5 |
| Exact Mass | 361.109627 |
| MonoIsotopic Mass | 361.109627 |
| Topological Polar Surface Area | 81.7 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 438 |
| 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: 3,4,5-trimethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NCC2=CN=CC=C2
InChI: InChI=1/C17H19N3O4S/c1-22-13-7-12(8-14(23-2)15(13)24-3)16(21)20-17(25)
19-10-11-5-4-6-18-9-11/h4-9H,10H2,1-3H3,(H2,19,20,21,25)/f/h19-20H
