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

C21H21FN2O3S — CID 10222622

IUPAC1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
SMILESCC1=C(CCN(O)C(N)=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C21H21FN2O3S/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(7-4-14)28(2)27/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,25)/b19-11-
InChIKeyKDNSQYLAAYZHHW-ODLFYWEKSA-N
MW400.48 g/mol
LogP4.05
Rot. Bonds5

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

1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (PubChem CID 10222622) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
PubChem CID10222622
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
SMILESCC1=C(CCN(O)C(N)=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C21H21FN2O3S/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(7-4-14)28(2)27/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,25)/b19-11-
InChIKeyKDNSQYLAAYZHHW-ODLFYWEKSA-N
XLogP4.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.05
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-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (CID 10222622) is 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is CC1=C(CCN(O)C(N)=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The InChIKey is KDNSQYLAAYZHHW-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H21FN2O3S/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(7-4-14)28(2)27/h3-8,11-12,26H,9-10H2,1-2H3,(H2,23,25)/b19-11-.
What are the key properties of 1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea has a molecular weight of 400.48 g/mol, XLogP of 4.05, 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-methylsulfinylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is sourced from PubChem (CID 10222622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).