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

C32H46N3O2S+ — CID 19925508

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

1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea (PubChem CID 19925508) has the molecular formula C32H46N3O2S+ and a molecular weight of 536.81 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea
• PubChem CID: 19925508
• Molecular Formula: C32H46N3O2S+
• Molecular Weight: 536.81 g/mol
• Exact Mass: 536.33
• IUPAC Name: 1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea
• SMILES: CCCCCCCCCCCCCCOc1cccc(NC(=O)Nc2ccccc2C[n+]2csc(C)c2)c1
• InChI: InChI=1S/C32H45N3O2S/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/h14-15,17-21,23-24,26H,3-13,16,22,25H2,1-2H3,(H-,33,34,36)/p+1
• InChIKey: ZMEMPJREOFWCSO-UHFFFAOYSA-O
• XLogP: 9.12
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.81
LogP ≤ 5	9.12
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-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea?

The IUPAC name of 1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea (CID 19925508) is 1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea.

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

The canonical SMILES for 1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea is CCCCCCCCCCCCCCOc1cccc(NC(=O)Nc2ccccc2C[n+]2csc(C)c2)c1.

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

The InChIKey is ZMEMPJREOFWCSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H45N3O2S/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/h14-15,17-21,23-24,26H,3-13,16,22,25H2,1-2H3,(H-,33,34,36)/p+1.

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

1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea has a molecular weight of 536.81 g/mol, XLogP of 9.12, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea is sourced from PubChem (CID 19925508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).