3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide

C13H26N2OS — CID 54993650

IUPAC3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CCO)C1CCCCC1
InChIInChI=1S/C13H26N2OS/c1-2-11(10-13(14)17)15(8-9-16)12-6-4-3-5-7-12/h11-12,16H,2-10H2,1H3,(H2,14,17)
InChIKeyQCEAJGSCASESIW-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.07
Rot. Bonds7

About 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide

3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide (PubChem CID 54993650) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide
PubChem CID54993650
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CCO)C1CCCCC1
InChIInChI=1S/C13H26N2OS/c1-2-11(10-13(14)17)15(8-9-16)12-6-4-3-5-7-12/h11-12,16H,2-10H2,1H3,(H2,14,17)
InChIKeyQCEAJGSCASESIW-UHFFFAOYSA-N
XLogP2.07
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.07
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 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide?
The IUPAC name of 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide (CID 54993650) is 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide.
What is the SMILES notation for 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide?
The canonical SMILES for 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide is CCC(CC(N)=S)N(CCO)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide?
The InChIKey is QCEAJGSCASESIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-2-11(10-13(14)17)15(8-9-16)12-6-4-3-5-7-12/h11-12,16H,2-10H2,1H3,(H2,14,17).
What are the key properties of 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide?
3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide has a molecular weight of 258.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(2-hydroxyethyl)amino]pentanethioamide is sourced from PubChem (CID 54993650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).