1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine

C14H19Br2N7O3S2 — CID 70621219

About 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine

1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 70621219) has the molecular formula C14H19Br2N7O3S2 and a molecular weight of 557.29 g/mol. Its IUPAC name is 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine
• PubChem CID: 70621219
• Molecular Formula: C14H19Br2N7O3S2
• Molecular Weight: 557.29 g/mol
• Exact Mass: 554.94
• IUPAC Name: 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine
• SMILES: O=[N+]([O-])C=C(NCCSCc1[nH]cnc1Br)NCCS(=O)Cc1[nH]cnc1Br
• InChI: InChI=1S/C14H19Br2N7O3S2/c15-13-10(19-8-21-13)6-27-3-1-17-12(5-23(24)25)18-2-4-28(26)7-11-14(16)22-9-20-11/h5,8-9,17-18H,1-4,6-7H2,(H,19,21)(H,20,22)
• InChIKey: FGTHLPFJTSYTCU-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 141.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.29
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine?

The IUPAC name of 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine (CID 70621219) is 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine.

What is the SMILES notation for 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine?

The canonical SMILES for 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine is O=[N+]([O-])C=C(NCCSCc1[nH]cnc1Br)NCCS(=O)Cc1[nH]cnc1Br.

What is the InChIKey of 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine?

The InChIKey is FGTHLPFJTSYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N7O3S2/c15-13-10(19-8-21-13)6-27-3-1-17-12(5-23(24)25)18-2-4-28(26)7-11-14(16)22-9-20-11/h5,8-9,17-18H,1-4,6-7H2,(H,19,21)(H,20,22).

What are the key properties of 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine?

1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 557.29 g/mol, XLogP of 2.09, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70621219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).