3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea

C20H27N5OS — CID 125440430

About 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea

3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea (PubChem CID 125440430) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea
• PubChem CID: 125440430
• Molecular Formula: C20H27N5OS
• Molecular Weight: 385.54 g/mol
• Exact Mass: 385.19
• IUPAC Name: 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea
• SMILES: Cc1ccc2nc(CN(C)C(=O)NC[C@H](c3sccc3C)N(C)C)[nH]c2c1
• InChI: InChI=1S/C20H27N5OS/c1-13-6-7-15-16(10-13)23-18(22-15)12-25(5)20(26)21-11-17(24(3)4)19-14(2)8-9-27-19/h6-10,17H,11-12H2,1-5H3,(H,21,26)(H,22,23)/t17-/m1/s1
• InChIKey: UFIZZXAMLSEVLK-QGZVFWFLSA-N
• XLogP: 3.69
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea?

The IUPAC name of 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea (CID 125440430) is 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea.

What is the SMILES notation for 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea?

The canonical SMILES for 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea is Cc1ccc2nc(CN(C)C(=O)NC[C@H](c3sccc3C)N(C)C)[nH]c2c1.

What is the InChIKey of 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea?

The InChIKey is UFIZZXAMLSEVLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-13-6-7-15-16(10-13)23-18(22-15)12-25(5)20(26)21-11-17(24(3)4)19-14(2)8-9-27-19/h6-10,17H,11-12H2,1-5H3,(H,21,26)(H,22,23)/t17-/m1/s1.

What are the key properties of 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea?

3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea has a molecular weight of 385.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea is sourced from PubChem (CID 125440430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).