N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

C17H17F2N3OS — CID 2986425

IUPACN-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H17F2N3OS/c18-12-9-13(19)11-14(10-12)20-17(24)22-7-5-21(6-8-22)15-3-1-2-4-16(15)23/h1-4,9-11,23H,5-8H2,(H,20,24)
InChIKeyUPHPMKDXHNDKHV-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.19
Rot. Bonds2

About N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 2986425) has the molecular formula C17H17F2N3OS and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID2986425
Molecular FormulaC17H17F2N3OS
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H17F2N3OS/c18-12-9-13(19)11-14(10-12)20-17(24)22-7-5-21(6-8-22)15-3-1-2-4-16(15)23/h1-4,9-11,23H,5-8H2,(H,20,24)
InChIKeyUPHPMKDXHNDKHV-UHFFFAOYSA-N
XLogP3.19
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.19
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-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
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-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 17374145
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
N-(2,4-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 27869266
4-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 8627121
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (CID 2986425) is N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccccc1N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is UPHPMKDXHNDKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3OS/c18-12-9-13(19)11-14(10-12)20-17(24)22-7-5-21(6-8-22)15-3-1-2-4-16(15)23/h1-4,9-11,23H,5-8H2,(H,20,24).
What are the key properties of N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 349.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2986425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).