3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide

C10H21N3OS — CID 43592102

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(CN1CCN(CCO)CC1)C(N)=S
InChIInChI=1S/C10H21N3OS/c1-9(10(11)15)8-13-4-2-12(3-5-13)6-7-14/h9,14H,2-8H2,1H3,(H2,11,15)
InChIKeyYHPDPHJZLKKYHO-UHFFFAOYSA-N
MW231.36 g/mol
LogP-0.48
Rot. Bonds5

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide

3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 43592102) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide
PubChem CID43592102
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(CN1CCN(CCO)CC1)C(N)=S
InChIInChI=1S/C10H21N3OS/c1-9(10(11)15)8-13-4-2-12(3-5-13)6-7-14/h9,14H,2-8H2,1H3,(H2,11,15)
InChIKeyYHPDPHJZLKKYHO-UHFFFAOYSA-N
XLogP-0.48
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 5-0.48
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 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide (CID 43592102) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide is CC(CN1CCN(CCO)CC1)C(N)=S.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is YHPDPHJZLKKYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-9(10(11)15)8-13-4-2-12(3-5-13)6-7-14/h9,14H,2-8H2,1H3,(H2,11,15).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 231.36 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 43592102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).