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C24H24N5S2 | Cheminformatics

3-phenyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

Molecular Formula : C24H24N5S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 3-phenyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

MolecularFormula : C24H24N5S2

Smiles : S=C(N1c2ccccc2)Sc2c1ncnc2N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C24H23N5S2/c30-24-29(20-11-5-2-6-12-20)23-21(31-24)22(25-18-26-23)28-16-14-27(15-17-28)13-7-10-19-8-3-1-4-9-19/h1-12,18H,13-17H2/p+1

InChIK : KVVOJVPKTJIVNE-UHFFFAOYSA-O

TotalMolweight : 446.622

Molweight : 446.622

MonoisotopicMass : 446.14731

CLogP : 1.4818

CLogS : -6.855

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 353.74

Relative PSA : 0.26042

PolarSurfaceArea : 94.09

Druglikeness : 1.394

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon :

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