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

C22H23FN2O2S — CID 10135502

IUPAC1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea
SMILESCSc1ccc(/C=C2/C(C)=C(CCCN(O)C(N)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H23FN2O2S/c1-14-18(4-3-11-25(27)22(24)26)21-13-16(23)7-10-19(21)20(14)12-15-5-8-17(28-2)9-6-15/h5-10,12-13,27H,3-4,11H2,1-2H3,(H2,24,26)/b20-12-
InChIKeyHEWRSYROJCAPSB-NDENLUEZSA-N
MW398.50 g/mol
LogP5.43
Rot. Bonds6

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

1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea (PubChem CID 10135502) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea
PubChem CID10135502
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea
SMILESCSc1ccc(/C=C2/C(C)=C(CCCN(O)C(N)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H23FN2O2S/c1-14-18(4-3-11-25(27)22(24)26)21-13-16(23)7-10-19(21)20(14)12-15-5-8-17(28-2)9-6-15/h5-10,12-13,27H,3-4,11H2,1-2H3,(H2,24,26)/b20-12-
InChIKeyHEWRSYROJCAPSB-NDENLUEZSA-N
XLogP5.43
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.43
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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Related Compounds

1-[3-[3-(4-Fluorophenyl)sulfanylphenyl]cyclopent-2-en-1-yl]-1-hydroxyurea
CID 9798218
N-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-N-hydroxyacetamide
CID 10110508
(Z)-N-[5-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-ylmethyl]-N'-hydroxy-N'-methyl urea
CID 10134627
(Z)-N-{2-[5-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-yl]ethyl}-N-hydroxy-N'-methylurea
CID 10135501
1-[[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]methyl]-1-hydroxyurea
CID 10177184
1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea
CID 10201759
(Z)-N-{2-[5-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-yl]ethyl}-N-hydroxyurea
CID 10221633
1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
CID 10221634
(Z)-N-{2-[5-Fluoro-2-methyl-1-(4-methylsulfinylbenzylidene)inden-3-yl]ethyl}-N-hydroxy urea
CID 10222622
1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
CID 10273390
3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
CID 10275018
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-N-hydroxy-N-methylacetamide
CID 15888195

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea?
The IUPAC name of 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea (CID 10135502) is 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea.
What is the SMILES notation for 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea?
The canonical SMILES for 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea is CSc1ccc(/C=C2/C(C)=C(CCCN(O)C(N)=O)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea?
The InChIKey is HEWRSYROJCAPSB-NDENLUEZSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-14-18(4-3-11-25(27)22(24)26)21-13-16(23)7-10-19(21)20(14)12-15-5-8-17(28-2)9-6-15/h5-10,12-13,27H,3-4,11H2,1-2H3,(H2,24,26)/b20-12-.
What are the key properties of 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea?
1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea has a molecular weight of 398.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propyl]-1-hydroxyurea is sourced from PubChem (CID 10135502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).