2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine

C13H33N3OS2 — CID 168896262

IUPAC2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine
SMILESCC(C)CCC(=O)NCCS.CCCN.NCCS
InChIInChI=1S/C8H17NOS.C3H9N.C2H7NS/c1-7(2)3-4-8(10)9-5-6-11;1-2-3-4;3-1-2-4/h7,11H,3-6H2,1-2H3,(H,9,10);2-4H2,1H3;4H,1-3H2
InChIKeyLODZJYDYKUEJBT-UHFFFAOYSA-N
MW311.56 g/mol
LogP1.70
Rot. Bonds7

About 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine

2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine (PubChem CID 168896262) has the molecular formula C13H33N3OS2 and a molecular weight of 311.56 g/mol. Its IUPAC name is 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine.

Molecular Properties

Compound Name2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine
PubChem CID168896262
Molecular FormulaC13H33N3OS2
Molecular Weight311.56 g/mol
Exact Mass311.21
IUPAC Name2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine
SMILESCC(C)CCC(=O)NCCS.CCCN.NCCS
InChIInChI=1S/C8H17NOS.C3H9N.C2H7NS/c1-7(2)3-4-8(10)9-5-6-11;1-2-3-4;3-1-2-4/h7,11H,3-6H2,1-2H3,(H,9,10);2-4H2,1H3;4H,1-3H2
InChIKeyLODZJYDYKUEJBT-UHFFFAOYSA-N
XLogP1.70
TPSA81.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.56
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(5-methylhexylamino)-2-oxoethyl]propanamide;propan-1-amine
CID 171639588
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpentanamide
CID 162756086
N-(2-sulfanylethyl)octanamide
CID 521749
N-(7-methyloctyl)-3-sulfanylpropanamide
CID 107818548
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
4-methyl-N-[3-[[3-[[3-[5-[3-[3-[3-(4-methylpentanoylamino)propanoylamino]propanoylamino]propanoylamino]pentylamino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]pentanamide
CID 59046039
(4R)-4-amino-N-propylpentanamide
CID 146234117
N-(2-aminoethyl)butanamide;ethane
CID 143117924
N'-(2-sulfanylethyl)butanediamide
CID 15293890
N-[(2S)-2-hydroxypropyl]-4-methylpentanamide
CID 83030953

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine?
The IUPAC name of 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine (CID 168896262) is 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine.
What is the SMILES notation for 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine?
The canonical SMILES for 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine is CC(C)CCC(=O)NCCS.CCCN.NCCS.
What is the InChIKey of 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine?
The InChIKey is LODZJYDYKUEJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS.C3H9N.C2H7NS/c1-7(2)3-4-8(10)9-5-6-11;1-2-3-4;3-1-2-4/h7,11H,3-6H2,1-2H3,(H,9,10);2-4H2,1H3;4H,1-3H2.
What are the key properties of 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine?
2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine has a molecular weight of 311.56 g/mol, XLogP of 1.70, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine is sourced from PubChem (CID 168896262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).