2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

C15H22FN3S — CID 63342150

IUPAC2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H22FN3S/c1-15(2,14(17)20)19-8-6-18(7-9-19)11-12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,17,20)
InChIKeyRRYUUXGDMMLRKS-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.01
Rot. Bonds4

About 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 63342150) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
PubChem CID63342150
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H22FN3S/c1-15(2,14(17)20)19-8-6-18(7-9-19)11-12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,17,20)
InChIKeyRRYUUXGDMMLRKS-UHFFFAOYSA-N
XLogP2.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342111
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342536
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 114930227
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-[(3-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 47147073
2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide
CID 63342485
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 77012070
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1-methylpyridin-2-one
CID 53191759

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (CID 63342150) is 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is RRYUUXGDMMLRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-15(2,14(17)20)19-8-6-18(7-9-19)11-12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,17,20).
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 295.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 63342150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).