2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide

C8H17N3OS — CID 39160386

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(CCO)CC1
InChIInChI=1S/C8H17N3OS/c9-8(13)7-11-3-1-10(2-4-11)5-6-12/h12H,1-7H2,(H2,9,13)
InChIKeyBRGJLQFXIAIZTF-UHFFFAOYSA-N
MW203.31 g/mol
LogP-1.12
Rot. Bonds4

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide (PubChem CID 39160386) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide
PubChem CID39160386
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(CCO)CC1
InChIInChI=1S/C8H17N3OS/c9-8(13)7-11-3-1-10(2-4-11)5-6-12/h12H,1-7H2,(H2,9,13)
InChIKeyBRGJLQFXIAIZTF-UHFFFAOYSA-N
XLogP-1.12
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
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-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide (CID 39160386) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide?
The InChIKey is BRGJLQFXIAIZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c9-8(13)7-11-3-1-10(2-4-11)5-6-12/h12H,1-7H2,(H2,9,13).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide has a molecular weight of 203.31 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 39160386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).