(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

C22H16Br2N4O5S — CID 17187389

About (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187389) has the molecular formula C22H16Br2N4O5S and a molecular weight of 608.27 g/mol. Its IUPAC name is (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 17187389
• Molecular Formula: C22H16Br2N4O5S
• Molecular Weight: 608.27 g/mol
• Exact Mass: 605.92
• IUPAC Name: (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br
• InChI: InChI=1S/C22H16Br2N4O5S/c23-15-5-8-17-14(11-15)4-9-18(21(17)24)33-12-20(30)26-27-22(34)25-19(29)10-3-13-1-6-16(7-2-13)28(31)32/h1-11H,12H2,(H,26,30)(H2,25,27,29,34)/b10-3+
• InChIKey: YXYWRCQGUHQTFE-XCVCLJGOSA-N
• XLogP: 4.39
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.27
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187389) is (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br.

What is the InChIKey of (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is YXYWRCQGUHQTFE-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H16Br2N4O5S/c23-15-5-8-17-14(11-15)4-9-18(21(17)24)33-12-20(30)26-27-22(34)25-19(29)10-3-13-1-6-16(7-2-13)28(31)32/h1-11H,12H2,(H,26,30)(H2,25,27,29,34)/b10-3+.

What are the key properties of (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 608.27 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).