4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide

C31H36ClN5S2 — CID 3212849

About 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide

4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 3212849) has the molecular formula C31H36ClN5S2 and a molecular weight of 578.25 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide
• PubChem CID: 3212849
• Molecular Formula: C31H36ClN5S2
• Molecular Weight: 578.25 g/mol
• Exact Mass: 577.21
• IUPAC Name: 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide
• SMILES: S=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1
• InChI: InChI=1S/C31H36ClN5S2/c32-22-5-7-23(8-6-22)33-30(38)37-11-9-36(10-12-37)27-26-24-3-1-2-4-25(24)39-28(26)35-29(34-27)31-16-19-13-20(17-31)15-21(14-19)18-31/h5-8,19-21H,1-4,9-18H2,(H,33,38)
• InChIKey: VFSWIXWVOILWQW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.25
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide?

The IUPAC name of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide (CID 3212849) is 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide.

What is the SMILES notation for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide?

The canonical SMILES for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)nc3sc4c(c23)CCCC4)CC1.

What is the InChIKey of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide?

The InChIKey is VFSWIXWVOILWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5S2/c32-22-5-7-23(8-6-22)33-30(38)37-11-9-36(10-12-37)27-26-24-3-1-2-4-25(24)39-28(26)35-29(34-27)31-16-19-13-20(17-31)15-21(14-19)18-31/h5-8,19-21H,1-4,9-18H2,(H,33,38).

What are the key properties of 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide?

4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 578.25 g/mol, XLogP of 7.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3212849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).