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

C27H32N6S — CID 125045566

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 125045566) 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-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
• PubChem CID: 125045566
• Molecular Formula: C27H32N6S
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.24
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
• SMILES: Cc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(N3CCC[C@H](C)C3)n2)cc1
• InChI: InChI=1S/C27H32N6S/c1-19-9-11-21(12-10-19)15-28-27(34)31-26-29-24(32-13-5-6-20(2)16-32)14-25(30-26)33-17-22-7-3-4-8-23(22)18-33/h3-4,7-12,14,20H,5-6,13,15-18H2,1-2H3,(H2,28,29,30,31,34)/t20-/m0/s1
• InChIKey: ALBYGTDMUUKGEC-FQEVSTJZSA-N
• XLogP: 5.03
• 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	5.03
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-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (CID 125045566) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

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

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3Cc4ccccc4C3)cc(N3CCC[C@H](C)C3)n2)cc1.

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

The InChIKey is ALBYGTDMUUKGEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N6S/c1-19-9-11-21(12-10-19)15-28-27(34)31-26-29-24(32-13-5-6-20(2)16-32)14-25(30-26)33-17-22-7-3-4-8-23(22)18-33/h3-4,7-12,14,20H,5-6,13,15-18H2,1-2H3,(H2,28,29,30,31,34)/t20-/m0/s1.

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 472.66 g/mol, XLogP of 5.03, 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-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 125045566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).