3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide

C12H26N2OS — CID 107703794

IUPAC3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCCCCCO)CCC(N)=S
InChIInChI=1S/C12H26N2OS/c1-11(2)14(9-7-12(13)16)8-5-3-4-6-10-15/h11,15H,3-10H2,1-2H3,(H2,13,16)
InChIKeyOGOJESIWVOVTNX-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.93
Rot. Bonds10

About 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide

3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide (PubChem CID 107703794) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide
PubChem CID107703794
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCCCCCO)CCC(N)=S
InChIInChI=1S/C12H26N2OS/c1-11(2)14(9-7-12(13)16)8-5-3-4-6-10-15/h11,15H,3-10H2,1-2H3,(H2,13,16)
InChIKeyOGOJESIWVOVTNX-UHFFFAOYSA-N
XLogP1.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-Hydroxyethyl)piperidin-1-yl]propanethioamide
CID 24700663
4-[2-(2-Hydroxyethyl)piperidin-1-yl]butanethioamide
CID 24703235
3-[2-(2-Hydroxyethyl)piperidin-1-yl]pentanethioamide
CID 43367747
3-[2-(2-Hydroxyethyl)piperidin-1-yl]-2-methylpropanethioamide
CID 43367751
3-[2-(2-Hydroxyethyl)piperidin-1-yl]butanethioamide
CID 60914875
3-[2-Hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
3-[Ethyl(2-hydroxyethyl)amino]pentanethioamide
CID 60980498
4-[2-(Hydroxymethyl)piperidin-1-yl]butanethioamide
CID 61406859
3-[2-(Hydroxymethyl)piperidin-1-yl]propanethioamide
CID 61406862
3-[2-(Hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide
CID 61406909
3-[2-(Hydroxymethyl)piperidin-1-yl]pentanethioamide
CID 61406910
3-[2-(Hydroxymethyl)piperidin-1-yl]butanethioamide
CID 61407101

Frequently Asked Questions

What is the IUPAC name of 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide (CID 107703794) is 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide is CC(C)N(CCCCCCO)CCC(N)=S.
What is the InChIKey of 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide?
The InChIKey is OGOJESIWVOVTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-11(2)14(9-7-12(13)16)8-5-3-4-6-10-15/h11,15H,3-10H2,1-2H3,(H2,13,16).
What are the key properties of 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide?
3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide has a molecular weight of 246.42 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-hydroxyhexyl(propan-2-yl)amino]propanethioamide is sourced from PubChem (CID 107703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).