1-hexyl-3-pyridin-4-yl-thiourea; 4-nitro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

Systemtic Name: 1-hexyl-3-pyridin-4-yl-thiourea; 4-nitro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene Openeye Name: 1-hexyl-3-(4-pyridyl)thiourea; 4-nitro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene CAS Name: 1-hexyl-3-pyridin-4-ylthiourea; 4-nitro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene IUPAC Name: 1-hexyl-3-pyridin-4-ylthiourea; 4-nitro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene Traditional Name: 1-hexyl-3-(4-pyridyl)thiourea; 4-nitro-6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene Formula: C18H22N4O3S MolecularWeight: 374.45728

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=S)NC1=CC=NC=C1.C1=CC(=C2C=C1O2)[N+](=O)[O-]

Isomeric SMILES

CCCCCCNC(=S)NC1=CC=NC=C1.C1=CC(=C2C=C1O2)[N+](=O)[O-]

InChI

InChI=1S/C12H19N3S.C6H3NO3/c1-2-3-4-5-8-14-12(16)15-11-6-9-13-10-7-11;8-7(9)5-2-1-4-3-6(5)10-4/h6-7,9-10H,2-5,8H2,1H3,(H2,13,14,15,16);1-3H