N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

C17H18FN3OS — CID 8627110

IUPACN-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3OS/c18-13-5-7-14(8-6-13)19-17(23)21-11-9-20(10-12-21)15-3-1-2-4-16(15)22/h1-8,22H,9-12H2,(H,19,23)
InChIKeyUMGGCCGPEAYXRV-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.05
Rot. Bonds2

About N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 8627110) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID8627110
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC NameN-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3OS/c18-13-5-7-14(8-6-13)19-17(23)21-11-9-20(10-12-21)15-3-1-2-4-16(15)22/h1-8,22H,9-12H2,(H,19,23)
InChIKeyUMGGCCGPEAYXRV-UHFFFAOYSA-N
XLogP3.05
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2986425
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 8624615
N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
CID 23912111
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
CID 162655838
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (CID 8627110) is N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is UMGGCCGPEAYXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c18-13-5-7-14(8-6-13)19-17(23)21-11-9-20(10-12-21)15-3-1-2-4-16(15)22/h1-8,22H,9-12H2,(H,19,23).
What are the key properties of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 331.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8627110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).