1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-ethylhexyl]-1-(pyridin-4-ylmethyl)thiourea

Systemtic Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-ethylhexyl]-1-(pyridin-4-ylmethyl)thiourea Openeye Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-ethylhexyl]-1-(4-pyridylmethyl)thiourea CAS Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-ethylhexyl]-1-(pyridin-4-ylmethyl)thiourea IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-ethylhexyl]-1-(pyridin-4-ylmethyl)thiourea Traditional Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-ethylhexyl]-1-(4-pyridylmethyl)thiourea Formula: C22H29N3O2S MolecularWeight: 399.54956

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC(=S)N(CC1=CC=NC=C1)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCCC[C@H](CC)CNC(=S)N(CC1=CC=NC=C1)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H29N3O2S/c1-3-5-6-17(4-2)14-24-22(28)25(15-18-9-11-23-12-10-18)19-7-8-20-21(13-19)27-16-26-20/h7-13,17H,3-6,14-16H2,1-2H3,(H,24,28)/t17-/m0/s1