2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide

C12H26N4S — CID 55201029

IUPAC2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCN(C)CCN1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H26N4S/c1-12(2,11(13)17)16-9-7-15(8-10-16)6-5-14(3)4/h5-10H2,1-4H3,(H2,13,17)
InChIKeyNUKOWRQFOHEWGW-UHFFFAOYSA-N
MW258.43 g/mol
LogP0.23
Rot. Bonds5

About 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide

2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 55201029) has the molecular formula C12H26N4S and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide
PubChem CID55201029
Molecular FormulaC12H26N4S
Molecular Weight258.43 g/mol
Exact Mass258.19
IUPAC Name2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCN(C)CCN1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H26N4S/c1-12(2,11(13)17)16-9-7-15(8-10-16)6-5-14(3)4/h5-10H2,1-4H3,(H2,13,17)
InChIKeyNUKOWRQFOHEWGW-UHFFFAOYSA-N
XLogP0.23
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide (CID 55201029) is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide is CN(C)CCN1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is NUKOWRQFOHEWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4S/c1-12(2,11(13)17)16-9-7-15(8-10-16)6-5-14(3)4/h5-10H2,1-4H3,(H2,13,17).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide?
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 258.43 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 55201029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).