1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea

C27H31N5OS — CID 18440768

About 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea

1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea (PubChem CID 18440768) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea.

Molecular Properties

• Compound Name: 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea
• PubChem CID: 18440768
• Molecular Formula: C27H31N5OS
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.22
• IUPAC Name: 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea
• SMILES: CCCN(CC(C)(C)c1nc(-c2ccc3cc(OC)ccc3c2)c(-c2ccncc2)[nH]1)C(N)=S
• InChI: InChI=1S/C27H31N5OS/c1-5-14-32(26(28)34)17-27(2,3)25-30-23(18-10-12-29-13-11-18)24(31-25)21-7-6-20-16-22(33-4)9-8-19(20)15-21/h6-13,15-16H,5,14,17H2,1-4H3,(H2,28,34)(H,30,31)
• InChIKey: SMVOCUHLAQYJPX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea?

The IUPAC name of 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea (CID 18440768) is 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea.

What is the SMILES notation for 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea?

The canonical SMILES for 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea is CCCN(CC(C)(C)c1nc(-c2ccc3cc(OC)ccc3c2)c(-c2ccncc2)[nH]1)C(N)=S.

What is the InChIKey of 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea?

The InChIKey is SMVOCUHLAQYJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-5-14-32(26(28)34)17-27(2,3)25-30-23(18-10-12-29-13-11-18)24(31-25)21-7-6-20-16-22(33-4)9-8-19(20)15-21/h6-13,15-16H,5,14,17H2,1-4H3,(H2,28,34)(H,30,31).

What are the key properties of 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea?

1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea has a molecular weight of 473.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(6-methoxynaphthalen-2-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropyl]-1-propylthiourea is sourced from PubChem (CID 18440768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).