[(4Z)-4-(furan-2-ylmethylidene)-3-oxo-11-sulfanylidene-7-thia-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),5,8-trien-9-yl]thiourea
Formula:C13H8N6O2S3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(4Z)-4-(furan-2-ylmethylidene)-3-oxo-11-sulfanylidene-7-thia-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),5,8-trien-9-yl]thiourea is a drug-like molecule.
| MolName | [(4Z)-4-(furan-2-ylmethylidene)-3-oxo-11-sulfanylidene-7-thia-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),5,8-trien-9-yl]thiourea |
| MolecularFormula | C13H8N6O2S3 |
| Smiles | NC(NC(NC(N=C1N2C3=O)=S)=C1SC2=N/C3=C\c1ccco1)=S |
| InChI | InChI=1S/C13H8N6O2S3/c14-11(22)16-8-7-9(18-12(23)17-8)19-10(20)6(15-13(19)24-7)4-5-2-1-3-21-5/h1-4H,(H4,14,16,17,18,22,23) |
| InChIK | PRAZRRGVDNCIKQ-UHFFFAOYSA-N |
| TotalMolweight | 376.445 |
| Molweight | 376.445 |
| MonoisotopicMass | 375.987084 |
| CLogP | 0.3047 |
| CLogS | -5.644 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 258.42 |
| Relative PSA | 0.64004 |
| PolarSurfaceArea | 197.73 |
| Druglikeness | 4.0095 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; thio-amide/urea |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(4Z)-4-(furan-2-ylmethylidene)-3-oxo-11-sulfanylidene-7-thia-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),5,8-trien-9-yl]thiourea | 2 - [(4Z)-4-(furan-2-ylmethylidene)-3-oxo-11-sulfanylidene-7-thia-2,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),5,8-trien-9-yl]thiourea
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