2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide

C17H27N3S — CID 63336816

IUPAC2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCC(C)(C)c1ccc(CN2CCN(CC(N)=S)CC2)cc1
InChIInChI=1S/C17H27N3S/c1-17(2,3)15-6-4-14(5-7-15)12-19-8-10-20(11-9-19)13-16(18)21/h4-7H,8-13H2,1-3H3,(H2,18,21)
InChIKeyAPDWCASPQXUYON-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide

2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide (PubChem CID 63336816) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
PubChem CID63336816
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCC(C)(C)c1ccc(CN2CCN(CC(N)=S)CC2)cc1
InChIInChI=1S/C17H27N3S/c1-17(2,3)15-6-4-14(5-7-15)12-19-8-10-20(11-9-19)13-16(18)21/h4-7H,8-13H2,1-3H3,(H2,18,21)
InChIKeyAPDWCASPQXUYON-UHFFFAOYSA-N
XLogP2.39
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.39
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-[(4-tert-butylphenyl)methyl]piperazin-1-yl]acetamide
CID 139542607
N-[4-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 3793854
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 51224084
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
CID 63336434
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342536
3-(4-tert-butylphenyl)propanethioamide
CID 82080145
2-[4-(piperidin-1-ylmethyl)phenyl]propan-2-ol
CID 82166020
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63335952
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 114930224

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide (CID 63336816) is 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide is CC(C)(C)c1ccc(CN2CCN(CC(N)=S)CC2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The InChIKey is APDWCASPQXUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-17(2,3)15-6-4-14(5-7-15)12-19-8-10-20(11-9-19)13-16(18)21/h4-7H,8-13H2,1-3H3,(H2,18,21).
What are the key properties of 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide?
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide has a molecular weight of 305.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).