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

C20H15Br2N3O4S — CID 6134934

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

(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 6134934) has the molecular formula C20H15Br2N3O4S and a molecular weight of 553.23 g/mol. Its IUPAC name is (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
• PubChem CID: 6134934
• Molecular Formula: C20H15Br2N3O4S
• Molecular Weight: 553.23 g/mol
• Exact Mass: 550.92
• IUPAC Name: (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccco1)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br
• InChI: InChI=1S/C20H15Br2N3O4S/c21-13-4-6-15-12(10-13)3-7-16(19(15)22)29-11-18(27)24-25-20(30)23-17(26)8-5-14-2-1-9-28-14/h1-10H,11H2,(H,24,27)(H2,23,25,26,30)/b8-5+
• InChIKey: GFIVETJVCPSSAA-VMPITWQZSA-N
• XLogP: 4.07
• TPSA: 92.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.23
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-(furan-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 6134934) is (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1Br.

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

The InChIKey is GFIVETJVCPSSAA-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15Br2N3O4S/c21-13-4-6-15-12(10-13)3-7-16(19(15)22)29-11-18(27)24-25-20(30)23-17(26)8-5-14-2-1-9-28-14/h1-10H,11H2,(H,24,27)(H2,23,25,26,30)/b8-5+.

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

(E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 553.23 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 6134934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).