3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea

C21H21FN2O2S — CID 10134627

IUPAC3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea
SMILESCSc1ccc(/C=C2/C(C)=C(CNC(=O)N(C)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H21FN2O2S/c1-13-18(10-14-4-7-16(27-3)8-5-14)17-9-6-15(22)11-19(17)20(13)12-23-21(25)24(2)26/h4-11,26H,12H2,1-3H3,(H,23,25)/b18-10-
InChIKeyHMUKIWCZTNBQOH-ZDLGFXPLSA-N
MW384.48 g/mol
LogP4.91
Rot. Bonds4

About 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea

3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea (PubChem CID 10134627) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea
PubChem CID10134627
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea
SMILESCSc1ccc(/C=C2/C(C)=C(CNC(=O)N(C)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H21FN2O2S/c1-13-18(10-14-4-7-16(27-3)8-5-14)17-9-6-15(22)11-19(17)20(13)12-23-21(25)24(2)26/h4-11,26H,12H2,1-3H3,(H,23,25)/b18-10-
InChIKeyHMUKIWCZTNBQOH-ZDLGFXPLSA-N
XLogP4.91
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea (CID 10134627) is 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea is CSc1ccc(/C=C2/C(C)=C(CNC(=O)N(C)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea?
The InChIKey is HMUKIWCZTNBQOH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-13-18(10-14-4-7-16(27-3)8-5-14)17-9-6-15(22)11-19(17)20(13)12-23-21(25)24(2)26/h4-11,26H,12H2,1-3H3,(H,23,25)/b18-10-.
What are the key properties of 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea?
3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea has a molecular weight of 384.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 10134627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).