1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

C20H17N7O6S3 — CID 134130442

About 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 134130442) has the molecular formula C20H17N7O6S3 and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
• PubChem CID: 134130442
• Molecular Formula: C20H17N7O6S3
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.04
• IUPAC Name: 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)nc(OC)n1
• InChI: InChI=1S/C20H17N7O6S3/c1-32-17-10-16(23-18(24-17)33-2)26-36(30,31)13-6-3-11(4-7-13)21-19(34)25-20-22-14-8-5-12(27(28)29)9-15(14)35-20/h3-10H,1-2H3,(H,23,24,26)(H2,21,22,25,34)
• InChIKey: ORXFRPFZAAVUFQ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 170.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
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-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?

The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (CID 134130442) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.

What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?

The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)nc(OC)n1.

What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?

The InChIKey is ORXFRPFZAAVUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O6S3/c1-32-17-10-16(23-18(24-17)33-2)26-36(30,31)13-6-3-11(4-7-13)21-19(34)25-20-22-14-8-5-12(27(28)29)9-15(14)35-20/h3-10H,1-2H3,(H,23,24,26)(H2,21,22,25,34).

What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 547.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 134130442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).