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

C32H48BrN3O2S — CID 173343411

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

1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide (PubChem CID 173343411) has the molecular formula C32H48BrN3O2S and a molecular weight of 618.73 g/mol. Its IUPAC name is 1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide.

Molecular Properties

• Compound Name: 1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide
• PubChem CID: 173343411
• Molecular Formula: C32H48BrN3O2S
• Molecular Weight: 618.73 g/mol
• Exact Mass: 617.27
• IUPAC Name: 1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1cccc(NC(=O)Nc2ccccc2CN2C=C(C)SC2)c1
• InChI: InChI=1S/C32H47N3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-30-20-17-19-29(23-30)33-32(36)34-31-21-15-14-18-28(31)25-35-24-27(2)38-26-35;/h14-15,17-21,23-24H,3-13,16,22,25-26H2,1-2H3,(H2,33,34,36);1H
• InChIKey: PODSGMOBEVCUGD-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	10.36
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-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide?

The IUPAC name of 1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide (CID 173343411) is 1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide.

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

The canonical SMILES for 1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide is Br.CCCCCCCCCCCCCCOc1cccc(NC(=O)Nc2ccccc2CN2C=C(C)SC2)c1.

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

The InChIKey is PODSGMOBEVCUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-30-20-17-19-29(23-30)33-32(36)34-31-21-15-14-18-28(31)25-35-24-27(2)38-26-35;/h14-15,17-21,23-24H,3-13,16,22,25-26H2,1-2H3,(H2,33,34,36);1H.

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

1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide has a molecular weight of 618.73 g/mol, XLogP of 10.36, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide is sourced from PubChem (CID 173343411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).