4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide

C15H23N3OS — CID 24693485

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
SMILESCOc1ccc(N2CCN(CCCC(N)=S)CC2)cc1
InChIInChI=1S/C15H23N3OS/c1-19-14-6-4-13(5-7-14)18-11-9-17(10-12-18)8-2-3-15(16)20/h4-7H,2-3,8-12H2,1H3,(H2,16,20)
InChIKeyDXTZNBMAZVUOCJ-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.88
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide

4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide (PubChem CID 24693485) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
PubChem CID24693485
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
SMILESCOc1ccc(N2CCN(CCCC(N)=S)CC2)cc1
InChIInChI=1S/C15H23N3OS/c1-19-14-6-4-13(5-7-14)18-11-9-17(10-12-18)8-2-3-15(16)20/h4-7H,2-3,8-12H2,1H3,(H2,16,20)
InChIKeyDXTZNBMAZVUOCJ-UHFFFAOYSA-N
XLogP1.88
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
6-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-3-ol
CID 106802258
1-cyclopropyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methylguanidine;hydroiodide
CID 110029609
[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281832
3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60913997
N-ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62425678
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-2,6-diol;hydrochloride
CID 141019584
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide (CID 24693485) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide is COc1ccc(N2CCN(CCCC(N)=S)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
The InChIKey is DXTZNBMAZVUOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-19-14-6-4-13(5-7-14)18-11-9-17(10-12-18)8-2-3-15(16)20/h4-7H,2-3,8-12H2,1H3,(H2,16,20).
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide?
4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide has a molecular weight of 293.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 24693485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).