1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea

C21H16BrN7O4S2 — CID 46700861

About 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea

1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 46700861) has the molecular formula C21H16BrN7O4S2 and a molecular weight of 574.44 g/mol. Its IUPAC name is 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
• PubChem CID: 46700861
• Molecular Formula: C21H16BrN7O4S2
• Molecular Weight: 574.44 g/mol
• Exact Mass: 572.99
• IUPAC Name: 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
• SMILES: O=C(CSc1nnc(-c2ccco2)n1-c1ccc(Br)cc1)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H16BrN7O4S2/c22-13-3-7-15(8-4-13)28-19(17-2-1-11-33-17)25-27-21(28)35-12-18(30)24-26-20(34)23-14-5-9-16(10-6-14)29(31)32/h1-11H,12H2,(H,24,30)(H2,23,26,34)
• InChIKey: UVTSSKUFLQUSBT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 140.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.44
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?

The IUPAC name of 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea (CID 46700861) is 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea.

What is the SMILES notation for 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?

The canonical SMILES for 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea is O=C(CSc1nnc(-c2ccco2)n1-c1ccc(Br)cc1)NNC(=S)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?

The InChIKey is UVTSSKUFLQUSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN7O4S2/c22-13-3-7-15(8-4-13)28-19(17-2-1-11-33-17)25-27-21(28)35-12-18(30)24-26-20(34)23-14-5-9-16(10-6-14)29(31)32/h1-11H,12H2,(H,24,30)(H2,23,26,34).

What are the key properties of 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea?

1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 574.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 46700861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).