1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

C20H21BrN6O6S — CID 2956755

About 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 2956755) has the molecular formula C20H21BrN6O6S and a molecular weight of 553.40 g/mol. Its IUPAC name is 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
• PubChem CID: 2956755
• Molecular Formula: C20H21BrN6O6S
• Molecular Weight: 553.40 g/mol
• Exact Mass: 552.04
• IUPAC Name: 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
• SMILES: COc1ccc(CCNC(=S)NNC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc1OC
• InChI: InChI=1S/C20H21BrN6O6S/c1-31-15-5-3-12(9-17(15)32-2)7-8-22-20(34)24-23-19(28)16-6-4-13(33-16)10-26-11-14(21)18(25-26)27(29)30/h3-6,9,11H,7-8,10H2,1-2H3,(H,23,28)(H2,22,24,34)
• InChIKey: PSPHBXSODHBVKL-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 145.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.40
LogP ≤ 5	2.56
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-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?

The IUPAC name of 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 2956755) is 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

What is the SMILES notation for 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?

The canonical SMILES for 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)NNC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc1OC.

What is the InChIKey of 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?

The InChIKey is PSPHBXSODHBVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O6S/c1-31-15-5-3-12(9-17(15)32-2)7-8-22-20(34)24-23-19(28)16-6-4-13(33-16)10-26-11-14(21)18(25-26)27(29)30/h3-6,9,11H,7-8,10H2,1-2H3,(H,23,28)(H2,22,24,34).

What are the key properties of 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?

1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 553.40 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 2956755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).