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

C32H46ClN3O2S — CID 57145663

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

1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (PubChem CID 57145663) has the molecular formula C32H46ClN3O2S and a molecular weight of 572.26 g/mol. Its IUPAC name is 1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• PubChem CID: 57145663
• Molecular Formula: C32H46ClN3O2S
• Molecular Weight: 572.26 g/mol
• Exact Mass: 571.30
• IUPAC Name: 1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1cc(Cl)ccc1NC(=O)Nc1ccc(CN2CSC=C2C)cc1
• InChI: InChI=1S/C32H46ClN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-31-22-28(33)17-20-30(31)35-32(37)34-29-18-15-27(16-19-29)23-36-25-39-24-26(36)2/h15-20,22,24H,3-14,21,23,25H2,1-2H3,(H2,34,35,37)
• InChIKey: OXBGFRCTFVJDDT-UHFFFAOYSA-N
• XLogP: 10.43
• 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	572.26
LogP ≤ 5	10.43
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-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea (CID 57145663) is 1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is CCCCCCCCCCCCCCOc1cc(Cl)ccc1NC(=O)Nc1ccc(CN2CSC=C2C)cc1.

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

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

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

1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea has a molecular weight of 572.26 g/mol, XLogP of 10.43, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 57145663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).