N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide

C13H9F2NO2S — CID 135433828

IUPACN-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2ccc(F)cc2F)c(O)c1
InChIInChI=1S/C13H9F2NO2S/c14-7-1-4-11(10(15)5-7)16-13(19)9-3-2-8(17)6-12(9)18/h1-6,17-18H,(H,16,19)
InChIKeyYSPCXGBUPKQHJQ-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.16
Rot. Bonds2

About N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide

N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide (PubChem CID 135433828) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide
PubChem CID135433828
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC NameN-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2ccc(F)cc2F)c(O)c1
InChIInChI=1S/C13H9F2NO2S/c14-7-1-4-11(10(15)5-7)16-13(19)9-3-2-8(17)6-12(9)18/h1-6,17-18H,(H,16,19)
InChIKeyYSPCXGBUPKQHJQ-UHFFFAOYSA-N
XLogP3.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-2-fluoro-4-hydroxybenzamide
CID 103941207
2,4-dihydroxy-N-(2-hydroxy-4-nitrophenyl)benzenecarbothioamide
CID 135513869
4-fluoro-2-hydroxy-N-(4-hydroxy-2-methylphenyl)benzamide
CID 103889353
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-(2,4-difluorophenyl)-3-[(2-hydroxybenzoyl)amino]urea
CID 51062877
methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate
CID 135439509
1-(2-chloro-4-hydroxyphenyl)-3-(2,4-difluorophenyl)urea
CID 64789111
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
N-(2-chloro-4-hydroxyphenyl)-2,4-difluorobenzamide
CID 64786772
4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135755003
N-(4-chloro-2-fluorophenyl)-2,4-difluorobenzamide
CID 2572466
4-fluoro-N-(2-fluoro-4-hydroxyphenyl)-2-nitrobenzamide
CID 75502193

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide (CID 135433828) is N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide is Oc1ccc(C(=S)Nc2ccc(F)cc2F)c(O)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The InChIKey is YSPCXGBUPKQHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c14-7-1-4-11(10(15)5-7)16-13(19)9-3-2-8(17)6-12(9)18/h1-6,17-18H,(H,16,19).
What are the key properties of N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide has a molecular weight of 281.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2,4-dihydroxybenzenecarbothioamide is sourced from PubChem (CID 135433828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).