1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea

C31H45N3O3S — CID 57043859

About 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea

1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (PubChem CID 57043859) has the molecular formula C31H45N3O3S and a molecular weight of 539.79 g/mol. Its IUPAC name is 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• PubChem CID: 57043859
• Molecular Formula: C31H45N3O3S
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.32
• IUPAC Name: 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• SMILES: CCCCCCCCCCCCOc1cc(OC)ccc1NC(=O)Nc1cccc(CN2C=C(C)SC2)c1
• InChI: InChI=1S/C31H45N3O3S/c1-4-5-6-7-8-9-10-11-12-13-19-37-30-21-28(36-3)17-18-29(30)33-31(35)32-27-16-14-15-26(20-27)23-34-22-25(2)38-24-34/h14-18,20-22H,4-13,19,23-24H2,1-3H3,(H2,32,33,35)
• InChIKey: SFTCRYDAAGLNLK-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (CID 57043859) is 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The canonical SMILES for 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is CCCCCCCCCCCCOc1cc(OC)ccc1NC(=O)Nc1cccc(CN2C=C(C)SC2)c1.

What is the InChIKey of 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The InChIKey is SFTCRYDAAGLNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S/c1-4-5-6-7-8-9-10-11-12-13-19-37-30-21-28(36-3)17-18-29(30)33-31(35)32-27-16-14-15-26(20-27)23-34-22-25(2)38-24-34/h14-18,20-22H,4-13,19,23-24H2,1-3H3,(H2,32,33,35).

What are the key properties of 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea has a molecular weight of 539.79 g/mol, XLogP of 9.01, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 57043859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).