2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide

C18H17F2N3OS — CID 991048

IUPAC2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCN(c2ccccc2)CC1)c1c(F)cccc1F
InChIInChI=1S/C18H17F2N3OS/c19-14-7-4-8-15(20)16(14)17(24)21-18(25)23-11-9-22(10-12-23)13-5-2-1-3-6-13/h1-8H,9-12H2,(H,21,24,25)
InChIKeyRIJRLNSWVUIBAX-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.80
Rot. Bonds2

About 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide

2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide (PubChem CID 991048) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
PubChem CID991048
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCN(c2ccccc2)CC1)c1c(F)cccc1F
InChIInChI=1S/C18H17F2N3OS/c19-14-7-4-8-15(20)16(14)17(24)21-18(25)23-11-9-22(10-12-23)13-5-2-1-3-6-13/h1-8H,9-12H2,(H,21,24,25)
InChIKeyRIJRLNSWVUIBAX-UHFFFAOYSA-N
XLogP2.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide (CID 991048) is 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The InChIKey is RIJRLNSWVUIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c19-14-7-4-8-15(20)16(14)17(24)21-18(25)23-11-9-22(10-12-23)13-5-2-1-3-6-13/h1-8H,9-12H2,(H,21,24,25).
What are the key properties of 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide has a molecular weight of 361.42 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 991048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).