2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide

C12H17N3O2S2 — CID 81122141

IUPAC2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESCOc1ccsc1C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H17N3O2S2/c1-17-9-2-7-19-11(9)12(16)15-5-3-14(4-6-15)8-10(13)18/h2,7H,3-6,8H2,1H3,(H2,13,18)
InChIKeyRDPUPGDOTYPTLY-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.80
Rot. Bonds4

About 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide

2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide (PubChem CID 81122141) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide
PubChem CID81122141
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESCOc1ccsc1C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C12H17N3O2S2/c1-17-9-2-7-19-11(9)12(16)15-5-3-14(4-6-15)8-10(13)18/h2,7H,3-6,8H2,1H3,(H2,13,18)
InChIKeyRDPUPGDOTYPTLY-UHFFFAOYSA-N
XLogP0.80
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.80
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-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
CID 63336323
[4-(aminomethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81122977
1-(3-methoxythiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78945788
[4-(chloromethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129658
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 81127305
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119484103
(3-hydroxy-3-methylazetidin-1-yl)-(3-methoxythiophen-2-yl)methanone
CID 81121651
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
(3-methoxythiophen-2-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124596275
methyl 1-(3-methoxythiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 78945614
[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129209
N-(2-amino-2-sulfanylideneethyl)-3-methoxy-N-propan-2-ylthiophene-2-carboxamide
CID 81122322

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide (CID 81122141) is 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide is COc1ccsc1C(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is RDPUPGDOTYPTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-17-9-2-7-19-11(9)12(16)15-5-3-14(4-6-15)8-10(13)18/h2,7H,3-6,8H2,1H3,(H2,13,18).
What are the key properties of 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide?
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 299.42 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 81122141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).