2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide

C13H27N3OS — CID 79356102

IUPAC2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCC(C)(C)O)CC1
InChIInChI=1S/C13H27N3OS/c1-4-11(12(14)18)16-9-7-15(8-10-16)6-5-13(2,3)17/h11,17H,4-10H2,1-3H3,(H2,14,18)
InChIKeyLKUQNGXDZWDGSV-UHFFFAOYSA-N
MW273.45 g/mol
LogP0.83
Rot. Bonds6

About 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide

2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide (PubChem CID 79356102) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide
PubChem CID79356102
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCC(C)(C)O)CC1
InChIInChI=1S/C13H27N3OS/c1-4-11(12(14)18)16-9-7-15(8-10-16)6-5-13(2,3)17/h11,17H,4-10H2,1-3H3,(H2,14,18)
InChIKeyLKUQNGXDZWDGSV-UHFFFAOYSA-N
XLogP0.83
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
CID 106724864
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
CID 107703812
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide
CID 63341841
2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
CID 103033744
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
CID 82850791
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
3-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 63341711
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide
CID 63341838
2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide
CID 82898823

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide (CID 79356102) is 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCC(C)(C)O)CC1.
What is the InChIKey of 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide?
The InChIKey is LKUQNGXDZWDGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-4-11(12(14)18)16-9-7-15(8-10-16)6-5-13(2,3)17/h11,17H,4-10H2,1-3H3,(H2,14,18).
What are the key properties of 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide?
2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide has a molecular weight of 273.45 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 79356102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).