1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea

C16H14Cl3N5O5S2 — CID 3728853

About 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea

1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea (PubChem CID 3728853) has the molecular formula C16H14Cl3N5O5S2 and a molecular weight of 526.81 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea
• PubChem CID: 3728853
• Molecular Formula: C16H14Cl3N5O5S2
• Molecular Weight: 526.81 g/mol
• Exact Mass: 524.95
• IUPAC Name: 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NSc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H14Cl3N5O5S2/c1-29-12-7-6-9(23(25)26)8-10(12)20-15(30)21-14(16(17,18)19)22-31-13-5-3-2-4-11(13)24(27)28/h2-8,14,22H,1H3,(H2,20,21,30)
• InChIKey: GVMGHXNXGLNLSO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 131.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.81
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea (CID 3728853) is 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea.

What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NSc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl.

What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

The InChIKey is GVMGHXNXGLNLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N5O5S2/c1-29-12-7-6-9(23(25)26)8-10(12)20-15(30)21-14(16(17,18)19)22-31-13-5-3-2-4-11(13)24(27)28/h2-8,14,22H,1H3,(H2,20,21,30).

What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea?

1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea has a molecular weight of 526.81 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea is sourced from PubChem (CID 3728853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).