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

C22H23FN2O2S — CID 10135501

IUPAC1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)CCC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C22H23FN2O2S/c1-14-18(10-11-25(27)22(26)24-2)21-13-16(23)6-9-19(21)20(14)12-15-4-7-17(28-3)8-5-15/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,26)/b20-12-
InChIKeyJZCZIFDLCSBFEJ-NDENLUEZSA-N
MW398.50 g/mol
LogP5.30
Rot. Bonds5

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

1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea (PubChem CID 10135501) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea
PubChem CID10135501
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)CCC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C22H23FN2O2S/c1-14-18(10-11-25(27)22(26)24-2)21-13-16(23)6-9-19(21)20(14)12-15-4-7-17(28-3)8-5-15/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,26)/b20-12-
InChIKeyJZCZIFDLCSBFEJ-NDENLUEZSA-N
XLogP5.30
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.30
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 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea (CID 10135501) is 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea is CNC(=O)N(O)CCC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21.
What is the InChIKey of 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea?
The InChIKey is JZCZIFDLCSBFEJ-NDENLUEZSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-14-18(10-11-25(27)22(26)24-2)21-13-16(23)6-9-19(21)20(14)12-15-4-7-17(28-3)8-5-15/h4-9,12-13,27H,10-11H2,1-3H3,(H,24,26)/b20-12-.
What are the key properties of 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea?
1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea has a molecular weight of 398.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 10135501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).