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

C23H25FN2O2S — CID 10201759

IUPAC1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea
SMILESCSc1ccc(/C=C2/C(C)=C(CCCCN(O)C(N)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C23H25FN2O2S/c1-15-19(5-3-4-12-26(28)23(25)27)22-14-17(24)8-11-20(22)21(15)13-16-6-9-18(29-2)10-7-16/h6-11,13-14,28H,3-5,12H2,1-2H3,(H2,25,27)/b21-13-
InChIKeyDMBRTCCYMIZCJM-BKUYFWCQSA-N
MW412.53 g/mol
LogP5.82
Rot. Bonds7

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

1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea (PubChem CID 10201759) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea
PubChem CID10201759
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea
SMILESCSc1ccc(/C=C2/C(C)=C(CCCCN(O)C(N)=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C23H25FN2O2S/c1-15-19(5-3-4-12-26(28)23(25)27)22-14-17(24)8-11-20(22)21(15)13-16-6-9-18(29-2)10-7-16/h6-11,13-14,28H,3-5,12H2,1-2H3,(H2,25,27)/b21-13-
InChIKeyDMBRTCCYMIZCJM-BKUYFWCQSA-N
XLogP5.82
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea (CID 10201759) is 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea is CSc1ccc(/C=C2/C(C)=C(CCCCN(O)C(N)=O)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea?
The InChIKey is DMBRTCCYMIZCJM-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-15-19(5-3-4-12-26(28)23(25)27)22-14-17(24)8-11-20(22)21(15)13-16-6-9-18(29-2)10-7-16/h6-11,13-14,28H,3-5,12H2,1-2H3,(H2,25,27)/b21-13-.
What are the key properties of 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea?
1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea has a molecular weight of 412.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]butyl]-1-hydroxyurea is sourced from PubChem (CID 10201759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).