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

C33H50BrN3O3S — CID 173356672

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

1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide (PubChem CID 173356672) has the molecular formula C33H50BrN3O3S and a molecular weight of 648.75 g/mol. Its IUPAC name is 1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide.

Molecular Properties

• Compound Name: 1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide
• PubChem CID: 173356672
• Molecular Formula: C33H50BrN3O3S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 647.28
• IUPAC Name: 1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(CN3C=C(C)SC3)cc2)cccc1OC
• InChI: InChI=1S/C33H49N3O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-39-32-30(17-16-18-31(32)38-3)35-33(37)34-29-21-19-28(20-22-29)25-36-24-27(2)40-26-36;/h16-22,24H,4-15,23,25-26H2,1-3H3,(H2,34,35,37);1H
• InChIKey: CNCRDBHAYZLXEB-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	10.36
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-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide?

The IUPAC name of 1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide (CID 173356672) is 1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide.

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

The canonical SMILES for 1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(CN3C=C(C)SC3)cc2)cccc1OC.

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

The InChIKey is CNCRDBHAYZLXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-39-32-30(17-16-18-31(32)38-3)35-33(37)34-29-21-19-28(20-22-29)25-36-24-27(2)40-26-36;/h16-22,24H,4-15,23,25-26H2,1-3H3,(H2,34,35,37);1H.

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

1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide has a molecular weight of 648.75 g/mol, XLogP of 10.36, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide is sourced from PubChem (CID 173356672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).