2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide

C18H18FN3O2S — CID 2379059

IUPAC2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccccc2O)CC1)c1ccccc1F
InChIInChI=1S/C18H18FN3O2S/c19-14-6-2-1-5-13(14)17(24)20-18(25)22-11-9-21(10-12-22)15-7-3-4-8-16(15)23/h1-8,23H,9-12H2,(H,20,24,25)
InChIKeyAIQOAEXJMXOAKV-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.37
Rot. Bonds2

About 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide

2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 2379059) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
PubChem CID2379059
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccccc2O)CC1)c1ccccc1F
InChIInChI=1S/C18H18FN3O2S/c19-14-6-2-1-5-13(14)17(24)20-18(25)22-11-9-21(10-12-22)15-7-3-4-8-16(15)23/h1-8,23H,9-12H2,(H,20,24,25)
InChIKeyAIQOAEXJMXOAKV-UHFFFAOYSA-N
XLogP2.37
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 714479
1-Benzoyl-3-(2-hydroxy-phenyl)-urea
CID 1092635
(E)-3-(4-fluorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 773768
N-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 2447572
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide
CID 2421163
N-[6-(4-fluoro-2-hydroxyanilino)-6-oxohexyl]-4-methylbenzamide
CID 60207608
4-(2-hydroxyphenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 972685
4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
CID 3620499
N-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 25163462
1-N,3-N-bis[(2-hydroxyphenyl)carbamothioyl]benzene-1,3-dicarboxamide
CID 51003482
3-[4-[4-(2-hydroxyphenyl)piperazino]-4-keto-butyl]-2-thioxo-1H-quinazolin-4-one
CID 24178258

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide (CID 2379059) is 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccccc2O)CC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is AIQOAEXJMXOAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c19-14-6-2-1-5-13(14)17(24)20-18(25)22-11-9-21(10-12-22)15-7-3-4-8-16(15)23/h1-8,23H,9-12H2,(H,20,24,25).
What are the key properties of 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 359.43 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2379059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).