2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide

C9H19N3O2S — CID 82850666

IUPAC2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(CC(O)CO)CC1
InChIInChI=1S/C9H19N3O2S/c10-9(15)6-12-3-1-11(2-4-12)5-8(14)7-13/h8,13-14H,1-7H2,(H2,10,15)
InChIKeyUSAHKCDRAAHAAC-UHFFFAOYSA-N
MW233.34 g/mol
LogP-1.76
Rot. Bonds5

About 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide

2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide (PubChem CID 82850666) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide
PubChem CID82850666
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(CC(O)CO)CC1
InChIInChI=1S/C9H19N3O2S/c10-9(15)6-12-3-1-11(2-4-12)5-8(14)7-13/h8,13-14H,1-7H2,(H2,10,15)
InChIKeyUSAHKCDRAAHAAC-UHFFFAOYSA-N
XLogP-1.76
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide (CID 82850666) is 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(CC(O)CO)CC1.
What is the InChIKey of 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide?
The InChIKey is USAHKCDRAAHAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c10-9(15)6-12-3-1-11(2-4-12)5-8(14)7-13/h8,13-14H,1-7H2,(H2,10,15).
What are the key properties of 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide?
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide has a molecular weight of 233.34 g/mol, XLogP of -1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 82850666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).