2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

C15H21F2N3S — CID 114930227

IUPAC2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C15H21F2N3S/c1-15(2,14(18)21)20-8-6-19(7-9-20)10-11-12(16)4-3-5-13(11)17/h3-5H,6-10H2,1-2H3,(H2,18,21)
InChIKeyWABGUTWVLFQIRE-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.15
Rot. Bonds4

About 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 114930227) has the molecular formula C15H21F2N3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
PubChem CID114930227
Molecular FormulaC15H21F2N3S
Molecular Weight313.42 g/mol
Exact Mass313.14
IUPAC Name2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C15H21F2N3S/c1-15(2,14(18)21)20-8-6-19(7-9-20)10-11-12(16)4-3-5-13(11)17/h3-5H,6-10H2,1-2H3,(H2,18,21)
InChIKeyWABGUTWVLFQIRE-UHFFFAOYSA-N
XLogP2.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.15
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-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (CID 114930227) is 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(Cc2c(F)cccc2F)CC1.
What is the InChIKey of 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is WABGUTWVLFQIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3S/c1-15(2,14(18)21)20-8-6-19(7-9-20)10-11-12(16)4-3-5-13(11)17/h3-5H,6-10H2,1-2H3,(H2,18,21).
What are the key properties of 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 313.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 114930227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).