1-[(2S)-2-methylheptyl]-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea

Systemtic Name: 1-[(2S)-2-methylheptyl]-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea Openeye Name: 1-[(2S)-2-methylheptyl]-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea CAS Name: 1-[(2S)-2-methylheptyl]-3-[[(E)-1-oxo-3-(1-phenyl-4-pyrazolyl)prop-2-enyl]amino]thiourea IUPAC Name: 1-[(2S)-2-methylheptyl]-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea Traditional Name: 1-[(2S)-2-methylheptyl]-3-[[(E)-3-(1-phenylpyrazol-4-yl)acryloyl]amino]thiourea Formula: C21H29N5OS MolecularWeight: 399.55286

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)CNC(=S)NNC(=O)C=CC1=CN(N=C1)C2=CC=CC=C2

Isomeric SMILES

CCCCC[C@H](C)CNC(=S)NNC(=O)/C=C/C1=CN(N=C1)C2=CC=CC=C2

InChI

InChI=1S/C21H29N5OS/c1-3-4-6-9-17(2)14-22-21(28)25-24-20(27)13-12-18-15-23-26(16-18)19-10-7-5-8-11-19/h5,7-8,10-13,15-17H,3-4,6,9,14H2,1-2H3,(H,24,27)(H2,22,25,28)/b13-12+/t17-/m0/s1