2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide

C16H23N3OS — CID 63343992

IUPAC2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-16(2,15(17)21)19-10-8-18(9-11-19)14(20)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,17,21)
InChIKeyRIBUUEKHNOXPIU-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.44
Rot. Bonds4

About 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide

2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide (PubChem CID 63343992) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide
PubChem CID63343992
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-16(2,15(17)21)19-10-8-18(9-11-19)14(20)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,17,21)
InChIKeyRIBUUEKHNOXPIU-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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

4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263
2-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342490
2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide
CID 63342485
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
3-amino-1-[4-(2-phenylacetyl)piperazin-1-yl]butan-1-one
CID 119708809
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
4-methyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 110097823
2-methyl-2-(4-pentanoylpiperazin-1-yl)propanethioamide
CID 63343731
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide (CID 63343992) is 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide is CC(C)(C(N)=S)N1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide?
The InChIKey is RIBUUEKHNOXPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(2,15(17)21)19-10-8-18(9-11-19)14(20)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H2,17,21).
What are the key properties of 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide?
2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide has a molecular weight of 305.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63343992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).