1-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-pentyl-thiourea

Systemtic Name: 1-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-pentyl-thiourea Openeye Name: 1-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-pentyl-thiourea CAS Name: 1-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]-3-pentylthiourea IUPAC Name: 1-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-pentylthiourea Traditional Name: 1-amyl-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)acryloyl]amino]thiourea Formula: C16H20N4O5S MolecularWeight: 380.4188

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC(=S)NNC(=O)C=CC1=CC2=C(C=C1[N+](=O)[O-])OCO2

Isomeric SMILES

CCCCCNC(=S)NNC(=O)/C=C/C1=CC2=C(C=C1[N+](=O)[O-])OCO2

InChI

InChI=1S/C16H20N4O5S/c1-2-3-4-7-17-16(26)19-18-15(21)6-5-11-8-13-14(25-10-24-13)9-12(11)20(22)23/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,21)(H2,17,19,26)/b6-5+