1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea

C31H43ClN3O2S+ — CID 19923409

About 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea

1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea (PubChem CID 19923409) has the molecular formula C31H43ClN3O2S+ and a molecular weight of 557.22 g/mol. Its IUPAC name is 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
• PubChem CID: 19923409
• Molecular Formula: C31H43ClN3O2S+
• Molecular Weight: 557.22 g/mol
• Exact Mass: 556.28
• IUPAC Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccccc2C[n+]2ccsc2)c(Cl)c1
• InChI: InChI=1S/C31H42ClN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-37-27-18-19-30(28(32)23-27)34-31(36)33-29-17-14-13-16-26(29)24-35-20-22-38-25-35/h13-14,16-20,22-23,25H,2-12,15,21,24H2,1H3,(H-,33,34,36)/p+1
• InChIKey: PLFXKFIZTZEBOK-UHFFFAOYSA-O
• XLogP: 9.46
• 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	557.22
LogP ≤ 5	9.46
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-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea?

The IUPAC name of 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea (CID 19923409) is 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea.

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

The canonical SMILES for 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea is CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccccc2C[n+]2ccsc2)c(Cl)c1.

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

The InChIKey is PLFXKFIZTZEBOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42ClN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-37-27-18-19-30(28(32)23-27)34-31(36)33-29-17-14-13-16-26(29)24-35-20-22-38-25-35/h13-14,16-20,22-23,25H,2-12,15,21,24H2,1H3,(H-,33,34,36)/p+1.

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

1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea has a molecular weight of 557.22 g/mol, XLogP of 9.46, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea is sourced from PubChem (CID 19923409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).