1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C30H42N6O2S — CID 166626228

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 166626228) has the molecular formula C30H42N6O2S and a molecular weight of 550.77 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
• PubChem CID: 166626228
• Molecular Formula: C30H42N6O2S
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.31
• IUPAC Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
• SMILES: COc1cc(N(C(=S)NCCCn2cncc2C)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1
• InChI: InChI=1S/C30H42N6O2S/c1-23-21-32-22-35(23)17-8-15-34-30(39)36(25-10-4-3-5-11-25)26-12-13-27(28(20-26)37-2)38-18-7-6-9-24-14-16-33-29(31)19-24/h12-14,16,19-22,25H,3-11,15,17-18H2,1-2H3,(H2,31,33)(H,34,39)
• InChIKey: YGGDUHOLKMQEPM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 166626228) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is COc1cc(N(C(=S)NCCCn2cncc2C)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1.

What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

The InChIKey is YGGDUHOLKMQEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2S/c1-23-21-32-22-35(23)17-8-15-34-30(39)36(25-10-4-3-5-11-25)26-12-13-27(28(20-26)37-2)38-18-7-6-9-24-14-16-33-29(31)19-24/h12-14,16,19-22,25H,3-11,15,17-18H2,1-2H3,(H2,31,33)(H,34,39).

What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 550.77 g/mol, XLogP of 5.68, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 166626228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).