2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide

C14H19N3O2S — CID 63336323

IUPAC2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
SMILESCOc1ccccc1C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C14H19N3O2S/c1-19-12-5-3-2-4-11(12)14(18)17-8-6-16(7-9-17)10-13(15)20/h2-5H,6-10H2,1H3,(H2,15,20)
InChIKeyLDONPAYHWNCLJC-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.74
Rot. Bonds4

About 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide

2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336323) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
PubChem CID63336323
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
SMILESCOc1ccccc1C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C14H19N3O2S/c1-19-12-5-3-2-4-11(12)14(18)17-8-6-16(7-9-17)10-13(15)20/h2-5H,6-10H2,1H3,(H2,15,20)
InChIKeyLDONPAYHWNCLJC-UHFFFAOYSA-N
XLogP0.74
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.74
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

1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709738
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoacetamide
CID 68776678
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 81122141
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(2-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 6422948
(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 86977364
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1148027
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 63340998
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
2,2-dichloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 108567688

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide (CID 63336323) is 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide is COc1ccccc1C(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is LDONPAYHWNCLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-19-12-5-3-2-4-11(12)14(18)17-8-6-16(7-9-17)10-13(15)20/h2-5H,6-10H2,1H3,(H2,15,20).
What are the key properties of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide has a molecular weight of 293.39 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).