2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide

C11H16N4OS2 — CID 114031108

IUPAC2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2cncs2)CC1
InChIInChI=1S/C11H16N4OS2/c1-8(10(12)17)14-2-4-15(5-3-14)11(16)9-6-13-7-18-9/h6-8H,2-5H2,1H3,(H2,12,17)
InChIKeyQAXWZHGGHMRGIK-UHFFFAOYSA-N
MW284.41 g/mol
LogP0.58
Rot. Bonds3

About 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide

2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide (PubChem CID 114031108) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide
PubChem CID114031108
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(C(=O)c2cncs2)CC1
InChIInChI=1S/C11H16N4OS2/c1-8(10(12)17)14-2-4-15(5-3-14)11(16)9-6-13-7-18-9/h6-8H,2-5H2,1H3,(H2,12,17)
InChIKeyQAXWZHGGHMRGIK-UHFFFAOYSA-N
XLogP0.58
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]propanethioamide
CID 63340423
2-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 107961801
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028
(4-ethylphenyl)-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 138995245
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 107728391
2-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62315838
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
2-[4-(4-hydroxy-3-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 107676088
1,3-thiazol-5-yl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 73439229

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide (CID 114031108) is 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(C(=O)c2cncs2)CC1.
What is the InChIKey of 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide?
The InChIKey is QAXWZHGGHMRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-8(10(12)17)14-2-4-15(5-3-14)11(16)9-6-13-7-18-9/h6-8H,2-5H2,1H3,(H2,12,17).
What are the key properties of 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide?
2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide has a molecular weight of 284.41 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 114031108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).