1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea

C22H22N6O4S3 — CID 134131597

About 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea (PubChem CID 134131597) has the molecular formula C22H22N6O4S3 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea
• PubChem CID: 134131597
• Molecular Formula: C22H22N6O4S3
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.09
• IUPAC Name: 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4cc(C)c(C)cc4s3)cc2)nc(OC)n1
• InChI: InChI=1S/C22H22N6O4S3/c1-12-9-16-17(10-13(12)2)34-22(24-16)27-21(33)23-14-5-7-15(8-6-14)35(29,30)28-18-11-19(31-3)26-20(25-18)32-4/h5-11H,1-4H3,(H,25,26,28)(H2,23,24,27,33)
• InChIKey: MPHHBPZSFSDWCJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 127.36 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	530.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea?

The IUPAC name of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea (CID 134131597) is 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea.

What is the SMILES notation for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea?

The canonical SMILES for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea is COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4cc(C)c(C)cc4s3)cc2)nc(OC)n1.

What is the InChIKey of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea?

The InChIKey is MPHHBPZSFSDWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S3/c1-12-9-16-17(10-13(12)2)34-22(24-16)27-21(33)23-14-5-7-15(8-6-14)35(29,30)28-18-11-19(31-3)26-20(25-18)32-4/h5-11H,1-4H3,(H,25,26,28)(H2,23,24,27,33).

What are the key properties of 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea?

1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 530.66 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 134131597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).