2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide

C12H21N5S2 — CID 65268253

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H21N5S2/c1-3-4-10(11(13)18)16-5-7-17(8-6-16)12-14-9(2)15-19-12/h10H,3-8H2,1-2H3,(H2,13,18)
InChIKeyZHFGEDCOQWGVLN-UHFFFAOYSA-N
MW299.47 g/mol
LogP1.42
Rot. Bonds5

About 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide (PubChem CID 65268253) has the molecular formula C12H21N5S2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide
PubChem CID65268253
Molecular FormulaC12H21N5S2
Molecular Weight299.47 g/mol
Exact Mass299.12
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H21N5S2/c1-3-4-10(11(13)18)16-5-7-17(8-6-16)12-14-9(2)15-19-12/h10H,3-8H2,1-2H3,(H2,13,18)
InChIKeyZHFGEDCOQWGVLN-UHFFFAOYSA-N
XLogP1.42
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide (CID 65268253) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(c2nc(C)ns2)CC1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide?
The InChIKey is ZHFGEDCOQWGVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S2/c1-3-4-10(11(13)18)16-5-7-17(8-6-16)12-14-9(2)15-19-12/h10H,3-8H2,1-2H3,(H2,13,18).
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide has a molecular weight of 299.47 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 65268253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).