1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea

C15H12BrCl3N4O2S2 — CID 45155633

About 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea

1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea (PubChem CID 45155633) has the molecular formula C15H12BrCl3N4O2S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea
• PubChem CID: 45155633
• Molecular Formula: C15H12BrCl3N4O2S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 527.87
• IUPAC Name: 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea
• SMILES: O=[N+]([O-])c1ccccc1SNC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C15H12BrCl3N4O2S2/c16-9-5-7-10(8-6-9)20-14(26)21-13(15(17,18)19)22-27-12-4-2-1-3-11(12)23(24)25/h1-8,13,22H,(H2,20,21,26)
• InChIKey: VURUKHBYKDGOFF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 79.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

The IUPAC name of 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea (CID 45155633) is 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea.

What is the SMILES notation for 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

The canonical SMILES for 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea is O=[N+]([O-])c1ccccc1SNC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl.

What is the InChIKey of 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

The InChIKey is VURUKHBYKDGOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl3N4O2S2/c16-9-5-7-10(8-6-9)20-14(26)21-13(15(17,18)19)22-27-12-4-2-1-3-11(12)23(24)25/h1-8,13,22H,(H2,20,21,26).

What are the key properties of 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea has a molecular weight of 530.68 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea is sourced from PubChem (CID 45155633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).