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

C18H19F3N6OS — CID 52502872

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

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea (PubChem CID 52502872) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 52502872
• Molecular Formula: C18H19F3N6OS
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.13
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-2-thiophen-3-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)c1ccsc1
• InChI: InChI=1S/C18H19F3N6OS/c1-26(2)16(12-5-6-29-9-12)8-23-17(28)25-15-4-3-13(27-11-22-10-24-27)7-14(15)18(19,20)21/h3-7,9-11,16H,8H2,1-2H3,(H2,23,25,28)/t16-/m1/s1
• InChIKey: DVSGPDFJWNXFIK-MRXNPFEDSA-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-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea (CID 52502872) is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-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-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-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)c1ccsc1.

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

The InChIKey is DVSGPDFJWNXFIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-26(2)16(12-5-6-29-9-12)8-23-17(28)25-15-4-3-13(27-11-22-10-24-27)7-14(15)18(19,20)21/h3-7,9-11,16H,8H2,1-2H3,(H2,23,25,28)/t16-/m1/s1.

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

1-[(2S)-2-(dimethylamino)-2-thiophen-3-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-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52502872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).