3-hexyl-1-[2-(hexylcarbamothioylamino)-4-nitro-phenyl]-1-(2-hydroxyethyl)thiourea

Systemtic Name: 3-hexyl-1-[2-(hexylcarbamothioylamino)-4-nitro-phenyl]-1-(2-hydroxyethyl)thiourea Openeye Name: 3-hexyl-1-[2-(hexylcarbamothioylamino)-4-nitro-phenyl]-1-(2-hydroxyethyl)thiourea CAS Name: 3-hexyl-1-[2-[[(hexylamino)-sulfanylidenemethyl]amino]-4-nitrophenyl]-1-(2-hydroxyethyl)thiourea IUPAC Name: 3-hexyl-1-[2-(hexylcarbamothioylamino)-4-nitrophenyl]-1-(2-hydroxyethyl)thiourea Traditional Name: 3-hexyl-1-[2-(hexylthiocarbamoylamino)-4-nitro-phenyl]-1-(2-hydroxyethyl)thiourea Formula: C22H37N5O3S2 MolecularWeight: 483.69088

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])N(CCO)C(=S)NCCCCCC

Isomeric SMILES

CCCCCCNC(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])N(CCO)C(=S)NCCCCCC

InChI

InChI=1S/C22H37N5O3S2/c1-3-5-7-9-13-23-21(31)25-19-17-18(27(29)30)11-12-20(19)26(15-16-28)22(32)24-14-10-8-6-4-2/h11-12,17,28H,3-10,13-16H2,1-2H3,(H,24,32)(H2,23,25,31)