2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide

C16H23N3OS — CID 63339852

IUPAC2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
SMILESCc1ccccc1CC(=O)N1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C16H23N3OS/c1-12-5-3-4-6-14(12)11-15(20)19-9-7-18(8-10-19)13(2)16(17)21/h3-6,13H,7-11H2,1-2H3,(H2,17,21)
InChIKeyPWLNNCTWBIXIMF-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.36
Rot. Bonds4

About 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide

2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide (PubChem CID 63339852) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
PubChem CID63339852
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
SMILESCc1ccccc1CC(=O)N1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C16H23N3OS/c1-12-5-3-4-6-14(12)11-15(20)19-9-7-18(8-10-19)13(2)16(17)21/h3-6,13H,7-11H2,1-2H3,(H2,17,21)
InChIKeyPWLNNCTWBIXIMF-UHFFFAOYSA-N
XLogP1.36
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.36
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

3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanethioamide
CID 63339604
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337599
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
3-(dimethylamino)-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666193
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]urea
CID 71985156
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 80706813
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
2-(2-methylphenyl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073706

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide (CID 63339852) is 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide is Cc1ccccc1CC(=O)N1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide?
The InChIKey is PWLNNCTWBIXIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12-5-3-4-6-14(12)11-15(20)19-9-7-18(8-10-19)13(2)16(17)21/h3-6,13H,7-11H2,1-2H3,(H2,17,21).
What are the key properties of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide?
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide has a molecular weight of 305.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63339852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).