2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide

C14H21N3O2S2 — CID 81121719

IUPAC2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2cc(OC)cs2)CC1
InChIInChI=1S/C14H21N3O2S2/c1-3-11(13(15)20)16-4-6-17(7-5-16)14(18)12-8-10(19-2)9-21-12/h8-9,11H,3-7H2,1-2H3,(H2,15,20)
InChIKeyJIPBFQIWJHHDFG-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.58
Rot. Bonds5

About 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide

2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide (PubChem CID 81121719) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide
PubChem CID81121719
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)c2cc(OC)cs2)CC1
InChIInChI=1S/C14H21N3O2S2/c1-3-11(13(15)20)16-4-6-17(7-5-16)14(18)12-8-10(19-2)9-21-12/h8-9,11H,3-7H2,1-2H3,(H2,15,20)
InChIKeyJIPBFQIWJHHDFG-UHFFFAOYSA-N
XLogP1.58
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71865601
(4-methoxythiophen-2-yl)-piperidin-1-ylmethanone
CID 79459949
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 103720299
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340326
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
(4-methoxythiophen-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304268
2-[1-(4-methoxythiophene-2-carbonyl)piperidin-4-yl]oxyacetic acid
CID 81127210
2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
[3-(1-aminoethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 81119549
ethyl 1-(4-methoxythiophene-2-carbonyl)piperidine-2-carboxylate
CID 79461401

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide (CID 81121719) is 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(C(=O)c2cc(OC)cs2)CC1.
What is the InChIKey of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide?
The InChIKey is JIPBFQIWJHHDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-3-11(13(15)20)16-4-6-17(7-5-16)14(18)12-8-10(19-2)9-21-12/h8-9,11H,3-7H2,1-2H3,(H2,15,20).
What are the key properties of 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide?
2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide has a molecular weight of 327.48 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 81121719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).