7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C20H22IN3S — CID 21010129

About 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 21010129) has the molecular formula C20H22IN3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 21010129
• Molecular Formula: C20H22IN3S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 463.06
• IUPAC Name: 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)C1CCc2c(sc3ncnc(Nc4ccc(I)cc4)c23)C1
• InChI: InChI=1S/C20H22IN3S/c1-20(2,3)12-4-9-15-16(10-12)25-19-17(15)18(22-11-23-19)24-14-7-5-13(21)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: YMSYHIPESFPYBM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 21010129) is 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC(C)(C)C1CCc2c(sc3ncnc(Nc4ccc(I)cc4)c23)C1.

What is the InChIKey of 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is YMSYHIPESFPYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3S/c1-20(2,3)12-4-9-15-16(10-12)25-19-17(15)18(22-11-23-19)24-14-7-5-13(21)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,23,24).

What are the key properties of 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 463.39 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).