2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide

C10H19F2N3S — CID 63342755

IUPAC2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CC(F)F)CC1
InChIInChI=1S/C10H19F2N3S/c1-10(2,9(13)16)15-5-3-14(4-6-15)7-8(11)12/h8H,3-7H2,1-2H3,(H2,13,16)
InChIKeyQCUZXASLJRVGGK-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.93
Rot. Bonds4

About 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide

2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 63342755) has the molecular formula C10H19F2N3S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID63342755
Molecular FormulaC10H19F2N3S
Molecular Weight251.35 g/mol
Exact Mass251.13
IUPAC Name2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CC(F)F)CC1
InChIInChI=1S/C10H19F2N3S/c1-10(2,9(13)16)15-5-3-14(4-6-15)7-8(11)12/h8H,3-7H2,1-2H3,(H2,13,16)
InChIKeyQCUZXASLJRVGGK-UHFFFAOYSA-N
XLogP0.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.93
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-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide (CID 63342755) is 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(CC(F)F)CC1.
What is the InChIKey of 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is QCUZXASLJRVGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2N3S/c1-10(2,9(13)16)15-5-3-14(4-6-15)7-8(11)12/h8H,3-7H2,1-2H3,(H2,13,16).
What are the key properties of 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide?
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 251.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 63342755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).