1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C18H19N9O6S2 — CID 2211393

About 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 2211393) has the molecular formula C18H19N9O6S2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
• PubChem CID: 2211393
• Molecular Formula: C18H19N9O6S2
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.09
• IUPAC Name: 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
• SMILES: COc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H19N9O6S2/c1-11(26-10-14(27(29)30)16(24-26)33-2)15(28)22-23-18(34)21-12-4-6-13(7-5-12)35(31,32)25-17-19-8-3-9-20-17/h3-11H,1-2H3,(H,22,28)(H,19,20,25)(H2,21,23,34)/t11-/m0/s1
• InChIKey: WWHARUBKJHOTOI-NSHDSACASA-N
• XLogP: 0.97
• TPSA: 195.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

The IUPAC name of 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 2211393) is 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

What is the SMILES notation for 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

The canonical SMILES for 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is COc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

The InChIKey is WWHARUBKJHOTOI-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N9O6S2/c1-11(26-10-14(27(29)30)16(24-26)33-2)15(28)22-23-18(34)21-12-4-6-13(7-5-12)35(31,32)25-17-19-8-3-9-20-17/h3-11H,1-2H3,(H,22,28)(H,19,20,25)(H2,21,23,34)/t11-/m0/s1.

What are the key properties of 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 521.54 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2211393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).