N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide

C14H22N2OS — CID 134179680

IUPACN-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide
SMILESCCC(NC(C)=S)C(CO)NCc1ccccc1
InChIInChI=1S/C14H22N2OS/c1-3-13(16-11(2)18)14(10-17)15-9-12-7-5-4-6-8-12/h4-8,13-15,17H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyDAXGFYROZQUZDB-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.85
Rot. Bonds7

About N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide

N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide (PubChem CID 134179680) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide
PubChem CID134179680
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide
SMILESCCC(NC(C)=S)C(CO)NCc1ccccc1
InChIInChI=1S/C14H22N2OS/c1-3-13(16-11(2)18)14(10-17)15-9-12-7-5-4-6-8-12/h4-8,13-15,17H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyDAXGFYROZQUZDB-UHFFFAOYSA-N
XLogP1.85
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylamino)hexan-3-ol
CID 123502120
(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
CID 160710690
N-benzylethanethioamide
CID 3598879
(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
2-(benzylamino)-3,3-dimethylbutan-1-ol
CID 54563298
(2R)-2-[(4-phenylphenyl)methylamino]butan-1-ol
CID 834361
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2S,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611871
3-benzylpentane-2-thione
CID 134507494
4-(benzylamino)hexan-2-one;ethane
CID 143219949
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide?
The IUPAC name of N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide (CID 134179680) is N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide.
What is the SMILES notation for N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide?
The canonical SMILES for N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide is CCC(NC(C)=S)C(CO)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide?
The InChIKey is DAXGFYROZQUZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-13(16-11(2)18)14(10-17)15-9-12-7-5-4-6-8-12/h4-8,13-15,17H,3,9-10H2,1-2H3,(H,16,18).
What are the key properties of N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide?
N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide has a molecular weight of 266.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-hydroxypentan-3-yl]ethanethioamide is sourced from PubChem (CID 134179680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).