2-(hexylamino)ethanethial

C8H17NS — CID 87313709

IUPAC2-(hexylamino)ethanethial
SMILESCCCCCCNCC=S
InChIInChI=1S/C8H17NS/c1-2-3-4-5-6-9-7-8-10/h8-9H,2-7H2,1H3
InChIKeyNAMWCFOSJGRLGW-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.16
Rot. Bonds7

About 2-(hexylamino)ethanethial

2-(hexylamino)ethanethial (PubChem CID 87313709) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-(hexylamino)ethanethial.

Molecular Properties

Compound Name2-(hexylamino)ethanethial
PubChem CID87313709
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-(hexylamino)ethanethial
SMILESCCCCCCNCC=S
InChIInChI=1S/C8H17NS/c1-2-3-4-5-6-9-7-8-10/h8-9H,2-7H2,1H3
InChIKeyNAMWCFOSJGRLGW-UHFFFAOYSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(hexylamino)ethanethial 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

N-prop-2-enyltridecan-1-amine
CID 22467882
2-(decylamino)acetaldehyde
CID 87184304
N-(chloromethyl)hexadecan-1-amine
CID 157150413
octane;N-octylnonan-1-amine
CID 145152206
N-hexyltridecan-1-amine
CID 87659278
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
methane;N-octyloctan-1-amine
CID 87294693
N-butyltetradecan-1-amine
CID 3548872

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)ethanethial?
The IUPAC name of 2-(hexylamino)ethanethial (CID 87313709) is 2-(hexylamino)ethanethial.
What is the SMILES notation for 2-(hexylamino)ethanethial?
The canonical SMILES for 2-(hexylamino)ethanethial is CCCCCCNCC=S.
What is the InChIKey of 2-(hexylamino)ethanethial?
The InChIKey is NAMWCFOSJGRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-2-3-4-5-6-9-7-8-10/h8-9H,2-7H2,1H3.
What are the key properties of 2-(hexylamino)ethanethial?
2-(hexylamino)ethanethial has a molecular weight of 159.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)ethanethial is sourced from PubChem (CID 87313709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).