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

C13H20N4S — CID 63342411

IUPAC2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide
SMILESCc1ccnc(N2CCN(C(C)C(N)=S)CC2)c1
InChIInChI=1S/C13H20N4S/c1-10-3-4-15-12(9-10)17-7-5-16(6-8-17)11(2)13(14)18/h3-4,9,11H,5-8H2,1-2H3,(H2,14,18)
InChIKeyLKNQDJRANMYIOD-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.19
Rot. Bonds3

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

2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide (PubChem CID 63342411) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide
PubChem CID63342411
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide
SMILESCc1ccnc(N2CCN(C(C)C(N)=S)CC2)c1
InChIInChI=1S/C13H20N4S/c1-10-3-4-15-12(9-10)17-7-5-16(6-8-17)11(2)13(14)18/h3-4,9,11H,5-8H2,1-2H3,(H2,14,18)
InChIKeyLKNQDJRANMYIOD-UHFFFAOYSA-N
XLogP1.19
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.19
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-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide (CID 63342411) is 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide is Cc1ccnc(N2CCN(C(C)C(N)=S)CC2)c1.
What is the InChIKey of 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide?
The InChIKey is LKNQDJRANMYIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-10-3-4-15-12(9-10)17-7-5-16(6-8-17)11(2)13(14)18/h3-4,9,11H,5-8H2,1-2H3,(H2,14,18).
What are the key properties of 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide?
2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide has a molecular weight of 264.40 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63342411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).