2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide

C15H21N3O2S — CID 107676088

IUPAC2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1cc(C(=O)N2CCN(C(C)C(N)=S)CC2)ccc1O
InChIInChI=1S/C15H21N3O2S/c1-10-9-12(3-4-13(10)19)15(20)18-7-5-17(6-8-18)11(2)14(16)21/h3-4,9,11,19H,5-8H2,1-2H3,(H2,16,21)
InChIKeyXJRPCGOZCYTFDC-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.13
Rot. Bonds3

About 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide

2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide (PubChem CID 107676088) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
PubChem CID107676088
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1cc(C(=O)N2CCN(C(C)C(N)=S)CC2)ccc1O
InChIInChI=1S/C15H21N3O2S/c1-10-9-12(3-4-13(10)19)15(20)18-7-5-17(6-8-18)11(2)14(16)21/h3-4,9,11,19H,5-8H2,1-2H3,(H2,16,21)
InChIKeyXJRPCGOZCYTFDC-UHFFFAOYSA-N
XLogP1.13
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340378
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
CID 62317426
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanamide
CID 110750479
(3-amino-4-methylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107672067
(3,5-dimethylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951623

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide (CID 107676088) is 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide is Cc1cc(C(=O)N2CCN(C(C)C(N)=S)CC2)ccc1O.
What is the InChIKey of 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
The InChIKey is XJRPCGOZCYTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-9-12(3-4-13(10)19)15(20)18-7-5-17(6-8-18)11(2)14(16)21/h3-4,9,11,19H,5-8H2,1-2H3,(H2,16,21).
What are the key properties of 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide has a molecular weight of 307.42 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 107676088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).