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

C10H21N3OS — CID 43592099

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCN(CCO)CC1
InChIInChI=1S/C10H21N3OS/c11-10(15)2-1-3-12-4-6-13(7-5-12)8-9-14/h14H,1-9H2,(H2,11,15)
InChIKeyNZJLWKHGJHGBPW-UHFFFAOYSA-N
MW231.36 g/mol
LogP-0.34
Rot. Bonds6

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

4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide (PubChem CID 43592099) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide
PubChem CID43592099
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCN(CCO)CC1
InChIInChI=1S/C10H21N3OS/c11-10(15)2-1-3-12-4-6-13(7-5-12)8-9-14/h14H,1-9H2,(H2,11,15)
InChIKeyNZJLWKHGJHGBPW-UHFFFAOYSA-N
XLogP-0.34
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 5-0.34
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 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide (CID 43592099) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide is NC(=S)CCCN1CCN(CCO)CC1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide?
The InChIKey is NZJLWKHGJHGBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c11-10(15)2-1-3-12-4-6-13(7-5-12)8-9-14/h14H,1-9H2,(H2,11,15).
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide?
4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide has a molecular weight of 231.36 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 43592099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).