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

C32H47BrClN3O2S — CID 173343499

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

1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide (PubChem CID 173343499) has the molecular formula C32H47BrClN3O2S and a molecular weight of 653.17 g/mol. Its IUPAC name is 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide.

Molecular Properties

• Compound Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide
• PubChem CID: 173343499
• Molecular Formula: C32H47BrClN3O2S
• Molecular Weight: 653.17 g/mol
• Exact Mass: 651.23
• IUPAC Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(CN3CSC=C3C)c2)c(Cl)c1
• InChI: InChI=1S/C32H46ClN3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-38-29-18-19-31(30(33)22-29)35-32(37)34-28-17-15-16-27(21-28)23-36-25-39-24-26(36)2;/h15-19,21-22,24H,3-14,20,23,25H2,1-2H3,(H2,34,35,37);1H
• InChIKey: YZSJFTGQLJCDKP-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.17
LogP ≤ 5	11.01
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-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide?

The IUPAC name of 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide (CID 173343499) is 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide.

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

The canonical SMILES for 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(CN3CSC=C3C)c2)c(Cl)c1.

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

The InChIKey is YZSJFTGQLJCDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-38-29-18-19-31(30(33)22-29)35-32(37)34-28-17-15-16-27(21-28)23-36-25-39-24-26(36)2;/h15-19,21-22,24H,3-14,20,23,25H2,1-2H3,(H2,34,35,37);1H.

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

1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide has a molecular weight of 653.17 g/mol, XLogP of 11.01, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide is sourced from PubChem (CID 173343499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).