1-[(2S)-2-methylheptyl]-3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylamino]thiourea

Systemtic Name: 1-[(2S)-2-methylheptyl]-3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylamino]thiourea Openeye Name: 1-[(2S)-2-methylheptyl]-3-[(5-nitro-2-pyrrolidin-1-yl-benzoyl)amino]thiourea CAS Name: 1-[(2S)-2-methylheptyl]-3-[[[5-nitro-2-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]thiourea IUPAC Name: 1-[(2S)-2-methylheptyl]-3-[(5-nitro-2-pyrrolidin-1-ylbenzoyl)amino]thiourea Traditional Name: 1-[(2S)-2-methylheptyl]-3-[(5-nitro-2-pyrrolidino-benzoyl)amino]thiourea Formula: C20H31N5O3S MolecularWeight: 421.55684

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)CNC(=S)NNC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2

Isomeric SMILES

CCCCC[C@H](C)CNC(=S)NNC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2

InChI

InChI=1S/C20H31N5O3S/c1-3-4-5-8-15(2)14-21-20(29)23-22-19(26)17-13-16(25(27)28)9-10-18(17)24-11-6-7-12-24/h9-10,13,15H,3-8,11-12,14H2,1-2H3,(H,22,26)(H2,21,23,29)/t15-/m0/s1