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

C11H23N3O2S — CID 82850791

IUPAC2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CC(O)CO)CC1
InChIInChI=1S/C11H23N3O2S/c1-2-10(11(12)17)14-5-3-13(4-6-14)7-9(16)8-15/h9-10,15-16H,2-8H2,1H3,(H2,12,17)
InChIKeyHHDZQPBROAYXDR-UHFFFAOYSA-N
MW261.39 g/mol
LogP-0.98
Rot. Bonds6

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

2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide (PubChem CID 82850791) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
PubChem CID82850791
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CC(O)CO)CC1
InChIInChI=1S/C11H23N3O2S/c1-2-10(11(12)17)14-5-3-13(4-6-14)7-9(16)8-15/h9-10,15-16H,2-8H2,1H3,(H2,12,17)
InChIKeyHHDZQPBROAYXDR-UHFFFAOYSA-N
XLogP-0.98
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 5-0.98
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]butanethioamide?
The IUPAC name of 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide (CID 82850791) is 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CC(O)CO)CC1.
What is the InChIKey of 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide?
The InChIKey is HHDZQPBROAYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-2-10(11(12)17)14-5-3-13(4-6-14)7-9(16)8-15/h9-10,15-16H,2-8H2,1H3,(H2,12,17).
What are the key properties of 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide?
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide has a molecular weight of 261.39 g/mol, XLogP of -0.98, 6 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]butanethioamide is sourced from PubChem (CID 82850791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).