N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide

C17H18F2N4OS — CID 1080923

IUPACN-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFC(F)Oc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C17H18F2N4OS/c18-16(19)24-14-5-3-4-13(12-14)21-17(25)23-10-8-22(9-11-23)15-6-1-2-7-20-15/h1-7,12,16H,8-11H2,(H,21,25)
InChIKeyORCCXFGGIWLWOS-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.20
Rot. Bonds4

About N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide

N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 1080923) has the molecular formula C17H18F2N4OS and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID1080923
Molecular FormulaC17H18F2N4OS
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC NameN-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFC(F)Oc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C17H18F2N4OS/c18-16(19)24-14-5-3-4-13(12-14)21-17(25)23-10-8-22(9-11-23)15-6-1-2-7-20-15/h1-7,12,16H,8-11H2,(H,21,25)
InChIKeyORCCXFGGIWLWOS-UHFFFAOYSA-N
XLogP3.20
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
N-(3-methoxyphenyl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108950907
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
CID 3525121
N-[3-(difluoromethoxy)phenyl]-4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122337180
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-(3-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5014292
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4880356
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 1080923) is N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide is FC(F)Oc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is ORCCXFGGIWLWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4OS/c18-16(19)24-14-5-3-4-13(12-14)21-17(25)23-10-8-22(9-11-23)15-6-1-2-7-20-15/h1-7,12,16H,8-11H2,(H,21,25).
What are the key properties of N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 364.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 1080923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).