1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea

C17H14F2N2O2S2 — CID 99882742

About 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea

1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea (PubChem CID 99882742) has the molecular formula C17H14F2N2O2S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea
• PubChem CID: 99882742
• Molecular Formula: C17H14F2N2O2S2
• Molecular Weight: 380.44 g/mol
• Exact Mass: 380.05
• IUPAC Name: 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea
• SMILES: O=C(NCc1ccc([C@@H](O)c2ccsc2)s1)Nc1c(F)cccc1F
• InChI: InChI=1S/C17H14F2N2O2S2/c18-12-2-1-3-13(19)15(12)21-17(23)20-8-11-4-5-14(25-11)16(22)10-6-7-24-9-10/h1-7,9,16,22H,8H2,(H2,20,21,23)/t16-/m0/s1
• InChIKey: NNKDOQBZQFTXOD-INIZCTEOSA-N
• XLogP: 4.49
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea?

The IUPAC name of 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea (CID 99882742) is 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea.

What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea?

The canonical SMILES for 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea is O=C(NCc1ccc([C@@H](O)c2ccsc2)s1)Nc1c(F)cccc1F.

What is the InChIKey of 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea?

The InChIKey is NNKDOQBZQFTXOD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F2N2O2S2/c18-12-2-1-3-13(19)15(12)21-17(23)20-8-11-4-5-14(25-11)16(22)10-6-7-24-9-10/h1-7,9,16,22H,8H2,(H2,20,21,23)/t16-/m0/s1.

What are the key properties of 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea?

1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea has a molecular weight of 380.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea is sourced from PubChem (CID 99882742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).