1-(propylamino)ethanethiol

C5H13NS — CID 23019004

IUPAC1-(propylamino)ethanethiol
SMILESCCCNC(C)S
InChIInChI=1S/C5H13NS/c1-3-4-6-5(2)7/h5-7H,3-4H2,1-2H3
InChIKeyKQLAVVSPSXODCO-UHFFFAOYSA-N
MW119.23 g/mol
LogP1.26
Rot. Bonds3

About 1-(propylamino)ethanethiol

1-(propylamino)ethanethiol (PubChem CID 23019004) has the molecular formula C5H13NS and a molecular weight of 119.23 g/mol. Its IUPAC name is 1-(propylamino)ethanethiol.

Molecular Properties

Compound Name1-(propylamino)ethanethiol
PubChem CID23019004
Molecular FormulaC5H13NS
Molecular Weight119.23 g/mol
Exact Mass119.08
IUPAC Name1-(propylamino)ethanethiol
SMILESCCCNC(C)S
InChIInChI=1S/C5H13NS/c1-3-4-6-5(2)7/h5-7H,3-4H2,1-2H3
InChIKeyKQLAVVSPSXODCO-UHFFFAOYSA-N
XLogP1.26
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(hexylamino)ethanethiol
CID 142113099
methanamine;N-propan-2-ylpropan-1-amine
CID 156646096
CID 59694519
CID 59694519
1-N'-propylethane-1,1-diamine;hydrochloride
CID 140981166
1-[(3-amino-3-methylbutyl)amino]ethanethiol
CID 129226089
1-N-ethyl-2-methyl-1-N'-propylpropane-1,1-diamine
CID 154626432
ethane;1-N-ethyl-1-N'-propylethane-1,1-diamine
CID 143131387
(2H)iodane;N-propylbutan-2-amine
CID 160782338
(2S,3R)-3-methyl-N-propylhexan-2-amine
CID 170123604
N-(1-ethoxyethyl)propan-1-amine
CID 23317827
2-methyl-5-(1-sulfanylethylamino)pentan-2-ol
CID 123494689
N-[1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105081992

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)ethanethiol?
The IUPAC name of 1-(propylamino)ethanethiol (CID 23019004) is 1-(propylamino)ethanethiol.
What is the SMILES notation for 1-(propylamino)ethanethiol?
The canonical SMILES for 1-(propylamino)ethanethiol is CCCNC(C)S.
What is the InChIKey of 1-(propylamino)ethanethiol?
The InChIKey is KQLAVVSPSXODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS/c1-3-4-6-5(2)7/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(propylamino)ethanethiol?
1-(propylamino)ethanethiol has a molecular weight of 119.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)ethanethiol is sourced from PubChem (CID 23019004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).