2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide

C15H20FN3OS — CID 63340463

IUPAC2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1ccc(F)cc1C(=O)N1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C15H20FN3OS/c1-10-3-4-12(16)9-13(10)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)
InChIKeyWPNGJVLXZPWRNH-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.57
Rot. Bonds3

About 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide

2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide (PubChem CID 63340463) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
PubChem CID63340463
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide
SMILESCc1ccc(F)cc1C(=O)N1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C15H20FN3OS/c1-10-3-4-12(16)9-13(10)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)
InChIKeyWPNGJVLXZPWRNH-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

N-cyclopropyl-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanamide
CID 86916677
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 63340378
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 107676088
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337775
(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 120646250
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 107961801
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
(2,5-dimethylphenyl)-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110814877

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide (CID 63340463) is 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide is Cc1ccc(F)cc1C(=O)N1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide?
The InChIKey is WPNGJVLXZPWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-10-3-4-12(16)9-13(10)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-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide?
2-[4-(5-fluoro-2-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-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63340463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).