N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide

C15H12BrF2NOS — CID 174452371

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide
SMILESCc1cc(C(=S)NCc2ccc(Br)cc2F)c(O)cc1F
InChIInChI=1S/C15H12BrF2NOS/c1-8-4-11(14(20)6-12(8)17)15(21)19-7-9-2-3-10(16)5-13(9)18/h2-6,20H,7H2,1H3,(H,19,21)
InChIKeyOJXFEKXRUIWPCI-UHFFFAOYSA-N
MW372.23 g/mol
LogP4.21
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide

N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide (PubChem CID 174452371) has the molecular formula C15H12BrF2NOS and a molecular weight of 372.23 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide
PubChem CID174452371
Molecular FormulaC15H12BrF2NOS
Molecular Weight372.23 g/mol
Exact Mass370.98
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide
SMILESCc1cc(C(=S)NCc2ccc(Br)cc2F)c(O)cc1F
InChIInChI=1S/C15H12BrF2NOS/c1-8-4-11(14(20)6-12(8)17)15(21)19-7-9-2-3-10(16)5-13(9)18/h2-6,20H,7H2,1H3,(H,19,21)
InChIKeyOJXFEKXRUIWPCI-UHFFFAOYSA-N
XLogP4.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide (CID 174452371) is N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide is Cc1cc(C(=S)NCc2ccc(Br)cc2F)c(O)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide?
The InChIKey is OJXFEKXRUIWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NOS/c1-8-4-11(14(20)6-12(8)17)15(21)19-7-9-2-3-10(16)5-13(9)18/h2-6,20H,7H2,1H3,(H,19,21).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide?
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide has a molecular weight of 372.23 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide is sourced from PubChem (CID 174452371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).