2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide

C16H20N4S — CID 63342365

IUPAC2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide
SMILESCC(C(N)=S)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C16H20N4S/c1-12(16(17)21)19-8-10-20(11-9-19)15-7-6-13-4-2-3-5-14(13)18-15/h2-7,12H,8-11H2,1H3,(H2,17,21)
InChIKeyPRORYEFZHFUCML-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.03
Rot. Bonds3

About 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide

2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide (PubChem CID 63342365) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide
PubChem CID63342365
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide
SMILESCC(C(N)=S)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C16H20N4S/c1-12(16(17)21)19-8-10-20(11-9-19)15-7-6-13-4-2-3-5-14(13)18-15/h2-7,12H,8-11H2,1H3,(H2,17,21)
InChIKeyPRORYEFZHFUCML-UHFFFAOYSA-N
XLogP2.03
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.03
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-quinolin-2-ylpiperazin-1-yl)propanethioamide?
The IUPAC name of 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide (CID 63342365) is 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide is CC(C(N)=S)N1CCN(c2ccc3ccccc3n2)CC1.
What is the InChIKey of 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide?
The InChIKey is PRORYEFZHFUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-12(16(17)21)19-8-10-20(11-9-19)15-7-6-13-4-2-3-5-14(13)18-15/h2-7,12H,8-11H2,1H3,(H2,17,21).
What are the key properties of 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide?
2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide has a molecular weight of 300.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-quinolin-2-ylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 63342365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).