1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide

C33H48BrN3O3S — CID 173342925

About 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide

1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide (PubChem CID 173342925) has the molecular formula C33H48BrN3O3S and a molecular weight of 646.74 g/mol. Its IUPAC name is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide.

Molecular Properties

• Compound Name: 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
• PubChem CID: 173342925
• Molecular Formula: C33H48BrN3O3S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 645.26
• IUPAC Name: 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O
• InChI: InChI=1S/C33H47N3O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-32-30(27(2)37)16-15-17-31(32)35-33(38)34-29-20-18-28(19-21-29)25-36-22-24-40-26-36;/h15-22,24H,3-14,23,25-26H2,1-2H3,(H2,34,35,38);1H
• InChIKey: SBQRFZOGMBNXBC-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 70.67 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	646.74
LogP ≤ 5	10.17
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-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide?

The IUPAC name of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide (CID 173342925) is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide.

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

The canonical SMILES for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O.

What is the InChIKey of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide?

The InChIKey is SBQRFZOGMBNXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-32-30(27(2)37)16-15-17-31(32)35-33(38)34-29-20-18-28(19-21-29)25-36-22-24-40-26-36;/h15-22,24H,3-14,23,25-26H2,1-2H3,(H2,34,35,38);1H.

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

1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide has a molecular weight of 646.74 g/mol, XLogP of 10.17, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide is sourced from PubChem (CID 173342925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).