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

C38H59N3O2S — CID 57152062

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

1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (PubChem CID 57152062) has the molecular formula C38H59N3O2S and a molecular weight of 621.98 g/mol. Its IUPAC name is 1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• PubChem CID: 57152062
• Molecular Formula: C38H59N3O2S
• Molecular Weight: 621.98 g/mol
• Exact Mass: 621.43
• IUPAC Name: 1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(CN3C=C(C)SC3)c2)cc1C(C)(C)C
• InChI: InChI=1S/C38H59N3O2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-43-36-23-22-33(26-35(36)38(3,4)5)29-41(37(42)39-6)34-21-19-20-32(25-34)28-40-27-31(2)44-30-40/h19-23,25-27H,7-18,24,28-30H2,1-6H3,(H,39,42)
• InChIKey: QQBLQAVZNHSKHB-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.98
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
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-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (CID 57152062) is 1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(CN3C=C(C)SC3)c2)cc1C(C)(C)C.

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

The InChIKey is QQBLQAVZNHSKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N3O2S/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-43-36-23-22-33(26-35(36)38(3,4)5)29-41(37(42)39-6)34-21-19-20-32(25-34)28-40-27-31(2)44-30-40/h19-23,25-27H,7-18,24,28-30H2,1-6H3,(H,39,42).

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

1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea has a molecular weight of 621.98 g/mol, XLogP of 10.78, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 57152062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).