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C14H17N3O2S | Cheminformatics

[(Z)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-ylideneamino]thiourea

Molecular Formula : C14H17N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : [(Z)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-ylideneamino]thiourea

MolecularFormula : C14H17N3O2S

Smiles : NC(N/N=C(\C1C2C3C4CC5C13)/C5C4C21OCCO1)=S

InChI : InChI=1S/C14H17N3O2S/c15-13(20)17-16-12-8-4-3-5-7-6(4)9(12)11(7)14(10(5)8)18-1-2-19-14/h4-11H,1-3H2,(H3,15,17,20)

InChIK : FBLQWPQHYKVSTR-UHFFFAOYSA-N

TotalMolweight : 291.374

Molweight : 291.374

MonoisotopicMass : 291.104147

CLogP : 0.3917

CLogS : -3.26

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 179.85

Relative PSA : 0.47951

PolarSurfaceArea : 100.96

Druglikeness : -4.339

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.5

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 8

Rotatable Bond : 1

Rings Closures : 6

Small Rings : 15

Sp3Atoms : 15

Symmetricatoms : 2

StereoCon : unknown chirality

Request More Details | [(Z)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-ylideneamino]thiourea


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