2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide

C14H29N3OS — CID 107703812

IUPAC2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCCCCCO)CC1
InChIInChI=1S/C14H29N3OS/c1-2-13(14(15)19)17-10-8-16(9-11-17)7-5-3-4-6-12-18/h13,18H,2-12H2,1H3,(H2,15,19)
InChIKeyWYXSYJPXGRWGHX-UHFFFAOYSA-N
MW287.47 g/mol
LogP1.22
Rot. Bonds9

About 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide

2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide (PubChem CID 107703812) has the molecular formula C14H29N3OS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
PubChem CID107703812
Molecular FormulaC14H29N3OS
Molecular Weight287.47 g/mol
Exact Mass287.20
IUPAC Name2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCCCCCO)CC1
InChIInChI=1S/C14H29N3OS/c1-2-13(14(15)19)17-10-8-16(9-11-17)7-5-3-4-6-12-18/h13,18H,2-12H2,1H3,(H2,15,19)
InChIKeyWYXSYJPXGRWGHX-UHFFFAOYSA-N
XLogP1.22
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide (CID 107703812) is 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCCCCCO)CC1.
What is the InChIKey of 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide?
The InChIKey is WYXSYJPXGRWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS/c1-2-13(14(15)19)17-10-8-16(9-11-17)7-5-3-4-6-12-18/h13,18H,2-12H2,1H3,(H2,15,19).
What are the key properties of 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide?
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide has a molecular weight of 287.47 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 107703812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).