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

C26H30N6S — CID 133197074

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

1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133197074) has the molecular formula C26H30N6S and a molecular weight of 458.64 g/mol. Its IUPAC name is 1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133197074
• Molecular Formula: C26H30N6S
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.23
• IUPAC Name: 1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccccc3)n2)C1
• InChI: InChI=1S/C26H30N6S/c1-19-8-7-13-31(16-19)23-14-24(32-17-21-11-5-6-12-22(21)18-32)29-25(28-23)30-26(33)27-15-20-9-3-2-4-10-20/h2-6,9-12,14,19H,7-8,13,15-18H2,1H3,(H2,27,28,29,30,33)
• InChIKey: KMZIURLSJTVJAC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	4.72
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-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133197074) is 1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3ccccc3)n2)C1.

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

The InChIKey is KMZIURLSJTVJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6S/c1-19-8-7-13-31(16-19)23-14-24(32-17-21-11-5-6-12-22(21)18-32)29-25(28-23)30-26(33)27-15-20-9-3-2-4-10-20/h2-6,9-12,14,19H,7-8,13,15-18H2,1H3,(H2,27,28,29,30,33).

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

1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 458.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133197074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).