1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea

C21H21FN2O2S — CID 15888196

About 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea

1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (PubChem CID 15888196) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
• PubChem CID: 15888196
• Molecular Formula: C21H21FN2O2S
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.13
• IUPAC Name: 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
• SMILES: CSc1ccc(/C=C2\C(C)=C(CCN(O)C(N)=O)c3cc(F)ccc32)cc1
• InChI: InChI=1S/C21H21FN2O2S/c1-13-17(9-10-24(26)21(23)25)20-12-15(22)5-8-18(20)19(13)11-14-3-6-16(27-2)7-4-14/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,25)/b19-11+
• InChIKey: MSTDWYQEGYQTNS-YBFXNURJSA-N
• XLogP: 5.04
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?

The IUPAC name of 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (CID 15888196) is 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.

What is the SMILES notation for 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?

The canonical SMILES for 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is CSc1ccc(/C=C2\C(C)=C(CCN(O)C(N)=O)c3cc(F)ccc32)cc1.

What is the InChIKey of 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?

The InChIKey is MSTDWYQEGYQTNS-YBFXNURJSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-13-17(9-10-24(26)21(23)25)20-12-15(22)5-8-18(20)19(13)11-14-3-6-16(27-2)7-4-14/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,25)/b19-11+.

What are the key properties of 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?

1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea has a molecular weight of 384.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is sourced from PubChem (CID 15888196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).