3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide

C15H21N3OS — CID 63619451

IUPAC3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1CN(C(=O)C(C(N)=S)c2ccccc2)CCN1C
InChIInChI=1S/C15H21N3OS/c1-11-10-18(9-8-17(11)2)15(19)13(14(16)20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,16,20)
InChIKeyKMJPCZDPAYMYEN-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.22
Rot. Bonds3

About 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide

3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide (PubChem CID 63619451) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
PubChem CID63619451
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1CN(C(=O)C(C(N)=S)c2ccccc2)CCN1C
InChIInChI=1S/C15H21N3OS/c1-11-10-18(9-8-17(11)2)15(19)13(14(16)20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,16,20)
InChIKeyKMJPCZDPAYMYEN-UHFFFAOYSA-N
XLogP1.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide (CID 63619451) is 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide is CC1CN(C(=O)C(C(N)=S)c2ccccc2)CCN1C.
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
The InChIKey is KMJPCZDPAYMYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-10-18(9-8-17(11)2)15(19)13(14(16)20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,16,20).
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide?
3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide has a molecular weight of 291.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide is sourced from PubChem (CID 63619451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).