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

C32H46BrN3O2S — CID 67787451

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

1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide (PubChem CID 67787451) has the molecular formula C32H46BrN3O2S and a molecular weight of 616.71 g/mol. Its IUPAC name is 1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide.

Molecular Properties

• Compound Name: 1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide
• PubChem CID: 67787451
• Molecular Formula: C32H46BrN3O2S
• Molecular Weight: 616.71 g/mol
• Exact Mass: 615.25
• IUPAC Name: 1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide
• SMILES: CCCCCCCCCCCCCCOc1ccccc1NC(=O)Nc1cccc(C[n+]2cscc2C)c1.[Br-]
• InChI: InChI=1S/C32H45N3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-21-15-14-20-30(31)34-32(36)33-29-19-17-18-28(23-29)24-35-26-38-25-27(35)2;/h14-15,17-21,23,25-26H,3-13,16,22,24H2,1-2H3,(H-,33,34,36);1H
• InChIKey: BOQUYOYHPSVBME-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide (CID 67787451) is 1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide.

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

The canonical SMILES for 1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide is CCCCCCCCCCCCCCOc1ccccc1NC(=O)Nc1cccc(C[n+]2cscc2C)c1.[Br-].

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

The InChIKey is BOQUYOYHPSVBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-21-15-14-20-30(31)34-32(36)33-29-19-17-18-28(23-29)24-35-26-38-25-27(35)2;/h14-15,17-21,23,25-26H,3-13,16,22,24H2,1-2H3,(H-,33,34,36);1H.

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

1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide has a molecular weight of 616.71 g/mol, XLogP of 6.12, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(2-tetradecoxyphenyl)urea bromide is sourced from PubChem (CID 67787451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).