2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide

C13H17N3O3S — CID 107722116

IUPAC2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2cc(O)ccc2O)CC1
InChIInChI=1S/C13H17N3O3S/c14-12(20)8-15-3-5-16(6-4-15)13(19)10-7-9(17)1-2-11(10)18/h1-2,7,17-18H,3-6,8H2,(H2,14,20)
InChIKeyLTZIYXLDPYIPCN-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.14
Rot. Bonds3

About 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide

2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide (PubChem CID 107722116) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide
PubChem CID107722116
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2cc(O)ccc2O)CC1
InChIInChI=1S/C13H17N3O3S/c14-12(20)8-15-3-5-16(6-4-15)13(19)10-7-9(17)1-2-11(10)18/h1-2,7,17-18H,3-6,8H2,(H2,14,20)
InChIKeyLTZIYXLDPYIPCN-UHFFFAOYSA-N
XLogP0.14
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336111
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide
CID 107014923
2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
CID 63336323
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
2-[4-(2-amino-5-hydroxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 107074633
2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide
CID 64948717
N'-hydroxy-2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]ethanimidamide
CID 107672471
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
1-[4-(2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 46548530
(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 107722952
(2,5-dihydroxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 107721207

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide (CID 107722116) is 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)c2cc(O)ccc2O)CC1.
What is the InChIKey of 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is LTZIYXLDPYIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-12(20)8-15-3-5-16(6-4-15)13(19)10-7-9(17)1-2-11(10)18/h1-2,7,17-18H,3-6,8H2,(H2,14,20).
What are the key properties of 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide?
2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide has a molecular weight of 295.36 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 107722116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).