2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide

C14H19N3O3S — CID 107728391

IUPAC2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C14H19N3O3S/c1-9(13(15)21)16-4-6-17(7-5-16)14(20)10-2-3-11(18)12(19)8-10/h2-3,8-9,18-19H,4-7H2,1H3,(H2,15,21)
InChIKeyDDFFSJITKQEDCC-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.53
Rot. Bonds3

About 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide

2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide (PubChem CID 107728391) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
PubChem CID107728391
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C14H19N3O3S/c1-9(13(15)21)16-4-6-17(7-5-16)14(20)10-2-3-11(18)12(19)8-10/h2-3,8-9,18-19H,4-7H2,1H3,(H2,15,21)
InChIKeyDDFFSJITKQEDCC-UHFFFAOYSA-N
XLogP0.53
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 107676088
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340378
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanamide
CID 110750479
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729122
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide (CID 107728391) is 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide?
The InChIKey is DDFFSJITKQEDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9(13(15)21)16-4-6-17(7-5-16)14(20)10-2-3-11(18)12(19)8-10/h2-3,8-9,18-19H,4-7H2,1H3,(H2,15,21).
What are the key properties of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide?
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide has a molecular weight of 309.39 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 107728391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).