4-(3-hydroxyhexyl)piperazine-1-carbothioamide

C11H23N3OS — CID 145255822

IUPAC4-(3-hydroxyhexyl)piperazine-1-carbothioamide
SMILESCCCC(O)CCN1CCN(C(N)=S)CC1
InChIInChI=1S/C11H23N3OS/c1-2-3-10(15)4-5-13-6-8-14(9-7-13)11(12)16/h10,15H,2-9H2,1H3,(H2,12,16)
InChIKeyLHFLNZASUVBMOV-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.40
Rot. Bonds5

About 4-(3-hydroxyhexyl)piperazine-1-carbothioamide

4-(3-hydroxyhexyl)piperazine-1-carbothioamide (PubChem CID 145255822) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 4-(3-hydroxyhexyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-hydroxyhexyl)piperazine-1-carbothioamide
PubChem CID145255822
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name4-(3-hydroxyhexyl)piperazine-1-carbothioamide
SMILESCCCC(O)CCN1CCN(C(N)=S)CC1
InChIInChI=1S/C11H23N3OS/c1-2-3-10(15)4-5-13-6-8-14(9-7-13)11(12)16/h10,15H,2-9H2,1H3,(H2,12,16)
InChIKeyLHFLNZASUVBMOV-UHFFFAOYSA-N
XLogP0.40
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-hydroxyhexyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-hydroxyhexyl)piperazine-1-carbothioamide (CID 145255822) is 4-(3-hydroxyhexyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-hydroxyhexyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-hydroxyhexyl)piperazine-1-carbothioamide is CCCC(O)CCN1CCN(C(N)=S)CC1.
What is the InChIKey of 4-(3-hydroxyhexyl)piperazine-1-carbothioamide?
The InChIKey is LHFLNZASUVBMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-2-3-10(15)4-5-13-6-8-14(9-7-13)11(12)16/h10,15H,2-9H2,1H3,(H2,12,16).
What are the key properties of 4-(3-hydroxyhexyl)piperazine-1-carbothioamide?
4-(3-hydroxyhexyl)piperazine-1-carbothioamide has a molecular weight of 245.39 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyhexyl)piperazine-1-carbothioamide is sourced from PubChem (CID 145255822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).