3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea

C27H30N4OS — CID 59499316

About 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea

3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea (PubChem CID 59499316) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
• PubChem CID: 59499316
• Molecular Formula: C27H30N4OS
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.21
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
• SMILES: CN(C)CCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C27H30N4OS/c1-30(2)19-20-31(27(32)29-26-28-24-15-9-10-16-25(24)33-26)18-17-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23H,17-20H2,1-2H3,(H,28,29,32)
• InChIKey: AHHATBHHIHWRCR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea (CID 59499316) is 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea is CN(C)CCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea?

The InChIKey is AHHATBHHIHWRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-30(2)19-20-31(27(32)29-26-28-24-15-9-10-16-25(24)33-26)18-17-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23H,17-20H2,1-2H3,(H,28,29,32).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea?

3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea has a molecular weight of 458.63 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea is sourced from PubChem (CID 59499316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).