1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea

C18H19F3N6OS — CID 52503226

About 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea

1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea (PubChem CID 52503226) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 52503226
• Molecular Formula: C18H19F3N6OS
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.13
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
• SMILES: CN(C)[C@@H](CNC(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C18H19F3N6OS/c1-26(2)15(16-4-3-7-29-16)9-23-17(28)25-14-6-5-12(27-11-22-10-24-27)8-13(14)18(19,20)21/h3-8,10-11,15H,9H2,1-2H3,(H2,23,25,28)/t15-/m0/s1
• InChIKey: MWXQYHQTPHDMHO-HNNXBMFYSA-N
• XLogP: 3.77
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea (CID 52503226) is 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea is CN(C)[C@@H](CNC(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F)c1cccs1.

What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The InChIKey is MWXQYHQTPHDMHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-26(2)15(16-4-3-7-29-16)9-23-17(28)25-14-6-5-12(27-11-22-10-24-27)8-13(14)18(19,20)21/h3-8,10-11,15H,9H2,1-2H3,(H2,23,25,28)/t15-/m0/s1.

What are the key properties of 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea has a molecular weight of 424.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52503226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).