1-(ethylamino)propane-2-thiol

C5H13NS — CID 12654791

IUPAC1-(ethylamino)propane-2-thiol
SMILESCCNCC(C)S
InChIInChI=1S/C5H13NS/c1-3-6-4-5(2)7/h5-7H,3-4H2,1-2H3
InChIKeyDBKVQQWNKLALGB-UHFFFAOYSA-N
MW119.23 g/mol
LogP0.91
Rot. Bonds3

About 1-(ethylamino)propane-2-thiol

1-(ethylamino)propane-2-thiol (PubChem CID 12654791) has the molecular formula C5H13NS and a molecular weight of 119.23 g/mol. Its IUPAC name is 1-(ethylamino)propane-2-thiol.

Molecular Properties

Compound Name1-(ethylamino)propane-2-thiol
PubChem CID12654791
Molecular FormulaC5H13NS
Molecular Weight119.23 g/mol
Exact Mass119.08
IUPAC Name1-(ethylamino)propane-2-thiol
SMILESCCNCC(C)S
InChIInChI=1S/C5H13NS/c1-3-6-4-5(2)7/h5-7H,3-4H2,1-2H3
InChIKeyDBKVQQWNKLALGB-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)propane-2-thiol?
The IUPAC name of 1-(ethylamino)propane-2-thiol (CID 12654791) is 1-(ethylamino)propane-2-thiol.
What is the SMILES notation for 1-(ethylamino)propane-2-thiol?
The canonical SMILES for 1-(ethylamino)propane-2-thiol is CCNCC(C)S.
What is the InChIKey of 1-(ethylamino)propane-2-thiol?
The InChIKey is DBKVQQWNKLALGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS/c1-3-6-4-5(2)7/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(ethylamino)propane-2-thiol?
1-(ethylamino)propane-2-thiol has a molecular weight of 119.23 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)propane-2-thiol is sourced from PubChem (CID 12654791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).