1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea

C21H24ClFN2O2S — CID 167147922

IUPAC1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)c1ccc(F)c(SNC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1
InChIInChI=1S/C21H24ClFN2O2S/c1-11(2)16-9-15(22)10-17(12(3)4)20(16)24-21(27)25-28-19-8-14(13(5)26)6-7-18(19)23/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyLQLWHCYKHZIPJO-UHFFFAOYSA-N
MW422.95 g/mol
LogP6.76
Rot. Bonds6

About 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea

1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 167147922) has the molecular formula C21H24ClFN2O2S and a molecular weight of 422.95 g/mol. Its IUPAC name is 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID167147922
Molecular FormulaC21H24ClFN2O2S
Molecular Weight422.95 g/mol
Exact Mass422.12
IUPAC Name1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)c1ccc(F)c(SNC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1
InChIInChI=1S/C21H24ClFN2O2S/c1-11(2)16-9-15(22)10-17(12(3)4)20(16)24-21(27)25-28-19-8-14(13(5)26)6-7-18(19)23/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyLQLWHCYKHZIPJO-UHFFFAOYSA-N
XLogP6.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea (CID 167147922) is 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea is CC(=O)c1ccc(F)c(SNC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1.
What is the InChIKey of 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is LQLWHCYKHZIPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2S/c1-11(2)16-9-15(22)10-17(12(3)4)20(16)24-21(27)25-28-19-8-14(13(5)26)6-7-18(19)23/h6-12H,1-5H3,(H2,24,25,27).
What are the key properties of 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 422.95 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-fluorophenyl)sulfanyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 167147922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).