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

C15H20FN3OS — CID 63340378

IUPAC2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1cc(C(=O)N2CCN(C(C)C(N)=S)CC2)ccc1F
InChIInChI=1S/C15H20FN3OS/c1-10-9-12(3-4-13(10)16)15(20)19-7-5-18(6-8-19)11(2)14(17)21/h3-4,9,11H,5-8H2,1-2H3,(H2,17,21)
InChIKeyXAEZUUHHQPIVIU-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.57
Rot. Bonds3

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

2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide (PubChem CID 63340378) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
PubChem CID63340378
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1cc(C(=O)N2CCN(C(C)C(N)=S)CC2)ccc1F
InChIInChI=1S/C15H20FN3OS/c1-10-9-12(3-4-13(10)16)15(20)19-7-5-18(6-8-19)11(2)14(17)21/h3-4,9,11H,5-8H2,1-2H3,(H2,17,21)
InChIKeyXAEZUUHHQPIVIU-UHFFFAOYSA-N
XLogP1.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanamide
CID 110750479
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340463
[4-(1-aminoethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;hydrochloride
CID 119519504
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-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63209284
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
1-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]-2-(azepan-1-yl)propan-1-one
CID 167801819
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide (CID 63340378) is 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide is Cc1cc(C(=O)N2CCN(C(C)C(N)=S)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
The InChIKey is XAEZUUHHQPIVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-10-9-12(3-4-13(10)16)15(20)19-7-5-18(6-8-19)11(2)14(17)21/h3-4,9,11H,5-8H2,1-2H3,(H2,17,21).
What are the key properties of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide?
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide has a molecular weight of 309.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63340378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).