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

C15H23N3OS — CID 60915055

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide
SMILESCOc1ccccc1N1CCN(C(C)CC(N)=S)CC1
InChIInChI=1S/C15H23N3OS/c1-12(11-15(16)20)17-7-9-18(10-8-17)13-5-3-4-6-14(13)19-2/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeyFVJURTHPLIMTAQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.88
Rot. Bonds5

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

3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide (PubChem CID 60915055) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide
PubChem CID60915055
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide
SMILESCOc1ccccc1N1CCN(C(C)CC(N)=S)CC1
InChIInChI=1S/C15H23N3OS/c1-12(11-15(16)20)17-7-9-18(10-8-17)13-5-3-4-6-14(13)19-2/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeyFVJURTHPLIMTAQ-UHFFFAOYSA-N
XLogP1.88
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]butanimidamide
CID 76883662
3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60913997
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 47016293
2-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 62901603
1-[(2S)-1-(4-fluorophenyl)propan-2-yl]-4-(2-methoxyphenyl)piperazine
CID 40514838
(1S,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 46832946
2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methylbutanoic acid
CID 22681684
4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19655220
3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide
CID 54945091
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 17392933
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methylbutan-2-amine
CID 43199804

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide (CID 60915055) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide is COc1ccccc1N1CCN(C(C)CC(N)=S)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide?
The InChIKey is FVJURTHPLIMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12(11-15(16)20)17-7-9-18(10-8-17)13-5-3-4-6-14(13)19-2/h3-6,12H,7-11H2,1-2H3,(H2,16,20).
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide?
3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide has a molecular weight of 293.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 60915055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).