2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide

C24H19BrN4OS3 — CID 2068346

About 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide

2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide (PubChem CID 2068346) has the molecular formula C24H19BrN4OS3 and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide
• PubChem CID: 2068346
• Molecular Formula: C24H19BrN4OS3
• Molecular Weight: 555.55 g/mol
• Exact Mass: 553.99
• IUPAC Name: 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide
• SMILES: O=C(NC(=S)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3)c1ccccc1Br
• InChI: InChI=1S/C24H19BrN4OS3/c25-16-9-3-1-7-14(16)21(30)29-24(31)28-17-10-4-6-12-19(17)33-23-20-15-8-2-5-11-18(15)32-22(20)26-13-27-23/h1,3-4,6-7,9-10,12-13H,2,5,8,11H2,(H2,28,29,30,31)
• InChIKey: QRYKJRYVJSJVLC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide (CID 2068346) is 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide?

The canonical SMILES for 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3)c1ccccc1Br.

What is the InChIKey of 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide?

The InChIKey is QRYKJRYVJSJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4OS3/c25-16-9-3-1-7-14(16)21(30)29-24(31)28-17-10-4-6-12-19(17)33-23-20-15-8-2-5-11-18(15)32-22(20)26-13-27-23/h1,3-4,6-7,9-10,12-13H,2,5,8,11H2,(H2,28,29,30,31).

What are the key properties of 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide?

2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide has a molecular weight of 555.55 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2068346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).