1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea
Molecular Formula : C25H31N5S | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
MolName : 1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea |
MolecularFormula : C25H31N5S |
Smiles : S=C(NCCc1ccccc1)N/N=C(\C(C1)C2)/C3(Cc4ccccc4)CN2CCN1C3 |
InChI : InChI=1S/C25H31N5S/c31-24(26-12-11-20-7-3-1-4-8-20)28-27-23-22-16-29-13-14-30(17-22)19-25(23,18-29)15-21-9-5-2-6-10-21/h1-10,22H,11-19H2,(H2,26,28,31) |
InChIK : XXIWXQDVCLYAQC-UHFFFAOYSA-N |
TotalMolweight : 433.622 |
Molweight : 433.622 |
MonoisotopicMass : 433.230015 |
CLogP : 3.7532 |
CLogS : -3.471 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 338.47 |
Relative PSA : 0.20542 |
PolarSurfaceArea : 74.99 |
Druglikeness : 5.0616 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.54839 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 6 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 8 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
1 - 1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea
2 - 1-[(E)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-(2-phenylethyl)thiourea
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |