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

C21H21FN2O2S — CID 10221634

IUPAC1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
SMILESCSc1ccc(/C=C2/C(C)=C(C(C)N(O)C(N)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H21FN2O2S/c1-12-18(10-14-4-7-16(27-3)8-5-14)17-9-6-15(22)11-19(17)20(12)13(2)24(26)21(23)25/h4-11,13,26H,1-3H3,(H2,23,25)/b18-10-
InChIKeyUHHKFKDBSFTOAY-ZDLGFXPLSA-N
MW384.48 g/mol
LogP5.03
Rot. Bonds4

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

1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (PubChem CID 10221634) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
PubChem CID10221634
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
SMILESCSc1ccc(/C=C2/C(C)=C(C(C)N(O)C(N)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H21FN2O2S/c1-12-18(10-14-4-7-16(27-3)8-5-14)17-9-6-15(22)11-19(17)20(12)13(2)24(26)21(23)25/h4-11,13,26H,1-3H3,(H2,23,25)/b18-10-
InChIKeyUHHKFKDBSFTOAY-ZDLGFXPLSA-N
XLogP5.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.03
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-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (CID 10221634) is 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is CSc1ccc(/C=C2/C(C)=C(C(C)N(O)C(N)=O)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The InChIKey is UHHKFKDBSFTOAY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-12-18(10-14-4-7-16(27-3)8-5-14)17-9-6-15(22)11-19(17)20(12)13(2)24(26)21(23)25/h4-11,13,26H,1-3H3,(H2,23,25)/b18-10-.
What are the key properties of 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
1-[1-[(3Z)-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 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is sourced from PubChem (CID 10221634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).