1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea

C26H38N6S — CID 100785572

About 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea

1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (PubChem CID 100785572) has the molecular formula C26H38N6S and a molecular weight of 466.70 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
• PubChem CID: 100785572
• Molecular Formula: C26H38N6S
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.29
• IUPAC Name: 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
• SMILES: C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1
• InChI: InChI=1S/C26H38N6S/c1-21-11-10-18-32(20-21)24-19-23(31-16-7-2-3-8-17-31)28-25(29-24)30-26(33)27-15-9-14-22-12-5-4-6-13-22/h4-6,12-13,19,21H,2-3,7-11,14-18,20H2,1H3,(H2,27,28,29,30,33)/t21-/m0/s1
• InChIKey: CMAGSWNWBTZIQI-NRFANRHFSA-N
• XLogP: 5.01
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (CID 100785572) is 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?

The InChIKey is CMAGSWNWBTZIQI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H38N6S/c1-21-11-10-18-32(20-21)24-19-23(31-16-7-2-3-8-17-31)28-25(29-24)30-26(33)27-15-9-14-22-12-5-4-6-13-22/h4-6,12-13,19,21H,2-3,7-11,14-18,20H2,1H3,(H2,27,28,29,30,33)/t21-/m0/s1.

What are the key properties of 1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?

1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea has a molecular weight of 466.70 g/mol, XLogP of 5.01, 7 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-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 100785572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).