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

C32H47N3O2S — CID 173342854

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

1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea (PubChem CID 173342854) has the molecular formula C32H47N3O2S and a molecular weight of 537.81 g/mol. Its IUPAC name is 1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea
• PubChem CID: 173342854
• Molecular Formula: C32H47N3O2S
• Molecular Weight: 537.81 g/mol
• Exact Mass: 537.34
• IUPAC Name: 1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(CN3C=C(C)SC3)cc2)cc1
• InChI: InChI=1S/C32H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-31-21-19-30(20-22-31)34-32(36)33-29-17-15-28(16-18-29)25-35-24-27(2)38-26-35/h15-22,24H,3-14,23,25-26H2,1-2H3,(H2,33,34,36)
• InChIKey: LBAGYCSUJGOGSL-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.81
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea (CID 173342854) is 1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea.

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

The canonical SMILES for 1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea is CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(CN3C=C(C)SC3)cc2)cc1.

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

The InChIKey is LBAGYCSUJGOGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-31-21-19-30(20-22-31)34-32(36)33-29-17-15-28(16-18-29)25-35-24-27(2)38-26-35/h15-22,24H,3-14,23,25-26H2,1-2H3,(H2,33,34,36).

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

1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea has a molecular weight of 537.81 g/mol, XLogP of 9.78, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea is sourced from PubChem (CID 173342854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).