1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

C26H38N6S — CID 100782830

About 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 100782830) has the molecular formula C26H38N6S and a molecular weight of 466.70 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
• PubChem CID: 100782830
• Molecular Formula: C26H38N6S
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.29
• IUPAC Name: 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
• SMILES: Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3C[C@H](C)C[C@H](C)C3)n2)cc1
• InChI: InChI=1S/C26H38N6S/c1-19-8-10-22(11-9-19)16-27-26(33)30-25-28-23(31-12-6-4-5-7-13-31)15-24(29-25)32-17-20(2)14-21(3)18-32/h8-11,15,20-21H,4-7,12-14,16-18H2,1-3H3,(H2,27,28,29,30,33)/t20-,21+
• InChIKey: JMXWEHOKPGVZPD-OYRHEFFESA-N
• XLogP: 5.13
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.70
LogP ≤ 5	5.13
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-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (CID 100782830) is 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3C[C@H](C)C[C@H](C)C3)n2)cc1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

The InChIKey is JMXWEHOKPGVZPD-OYRHEFFESA-N. The full InChI is InChI=1S/C26H38N6S/c1-19-8-10-22(11-9-19)16-27-26(33)30-25-28-23(31-12-6-4-5-7-13-31)15-24(29-25)32-17-20(2)14-21(3)18-32/h8-11,15,20-21H,4-7,12-14,16-18H2,1-3H3,(H2,27,28,29,30,33)/t20-,21+.

What are the key properties of 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?

1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 466.70 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 100782830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).