N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

C18H19F2N3O2S — CID 2372157

IUPACN-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C18H19F2N3O2S/c19-17(20)25-14-7-5-13(6-8-14)21-18(26)23-11-9-22(10-12-23)15-3-1-2-4-16(15)24/h1-8,17,24H,9-12H2,(H,21,26)
InChIKeyVHKBFXGTCQECBI-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.51
Rot. Bonds4

About N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 2372157) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID2372157
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC NameN-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C18H19F2N3O2S/c19-17(20)25-14-7-5-13(6-8-14)21-18(26)23-11-9-22(10-12-23)15-3-1-2-4-16(15)24/h1-8,17,24H,9-12H2,(H,21,26)
InChIKeyVHKBFXGTCQECBI-UHFFFAOYSA-N
XLogP3.51
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.51
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-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2986425
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218517
N-[4-(difluoromethoxy)phenyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 8660250
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (CID 2372157) is N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccccc1N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is VHKBFXGTCQECBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c19-17(20)25-14-7-5-13(6-8-14)21-18(26)23-11-9-22(10-12-23)15-3-1-2-4-16(15)24/h1-8,17,24H,9-12H2,(H,21,26).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 379.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2372157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).