1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea

C17H18FN3O2S — CID 51077202

About 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea

1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea (PubChem CID 51077202) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea
• PubChem CID: 51077202
• Molecular Formula: C17H18FN3O2S
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.11
• IUPAC Name: 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea
• SMILES: COc1ncccc1CNC(=O)NC1CCSc2ccc(F)cc21
• InChI: InChI=1S/C17H18FN3O2S/c1-23-16-11(3-2-7-19-16)10-20-17(22)21-14-6-8-24-15-5-4-12(18)9-13(14)15/h2-5,7,9,14H,6,8,10H2,1H3,(H2,20,21,22)
• InChIKey: LAWDFMGEOZINPY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea?

The IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea (CID 51077202) is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea.

What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea?

The canonical SMILES for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea is COc1ncccc1CNC(=O)NC1CCSc2ccc(F)cc21.

What is the InChIKey of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea?

The InChIKey is LAWDFMGEOZINPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-23-16-11(3-2-7-19-16)10-20-17(22)21-14-6-8-24-15-5-4-12(18)9-13(14)15/h2-5,7,9,14H,6,8,10H2,1H3,(H2,20,21,22).

What are the key properties of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea?

1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 347.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 51077202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).