1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea

C27H32N6S — CID 133197405

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea (PubChem CID 133197405) has the molecular formula C27H32N6S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
• PubChem CID: 133197405
• Molecular Formula: C27H32N6S
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.24
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
• SMILES: CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC(C)c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H32N6S/c1-19-12-14-32(15-13-19)24-16-25(33-17-22-10-6-7-11-23(22)18-33)30-26(29-24)31-27(34)28-20(2)21-8-4-3-5-9-21/h3-11,16,19-20H,12-15,17-18H2,1-2H3,(H2,28,29,30,31,34)
• InChIKey: OYLSUSHKHGVVIL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea (CID 133197405) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea is CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NC(C)c3ccccc3)n2)CC1.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?

The InChIKey is OYLSUSHKHGVVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6S/c1-19-12-14-32(15-13-19)24-16-25(33-17-22-10-6-7-11-23(22)18-33)30-26(29-24)31-27(34)28-20(2)21-8-4-3-5-9-21/h3-11,16,19-20H,12-15,17-18H2,1-2H3,(H2,28,29,30,31,34).

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?

1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea has a molecular weight of 472.66 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).