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C23H27N5S | Cheminformatics

1-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea

Molecular Formula : C23H27N5S | Mutagenic : high | Tumorigenic : none | Reproductive Effective : high |

MolName : 1-[(Z)-(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea

MolecularFormula : C23H27N5S

Smiles : S=C(Nc1ccccc1)N/N=C(/C(C1)C2)\C3(Cc4ccccc4)CN2CCN1C3

InChI : InChI=1S/C23H27N5S/c29-22(24-20-9-5-2-6-10-20)26-25-21-19-14-27-11-12-28(15-19)17-23(21,16-27)13-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H2,24,26,29)

InChIK : VCTNOKWGKYQUJQ-UHFFFAOYSA-N

TotalMolweight : 405.568

Molweight : 405.568

MonoisotopicMass : 405.198715

CLogP : 3.6137

CLogS : -3.543

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 310.95

Relative PSA : 0.22361

PolarSurfaceArea : 74.99

Druglikeness : 4.732

Mutagenic : high

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.51724

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 6

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 12

Symmetricatoms : 8

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

StereoCon :

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