1-(1-aminoethylamino)propane-2-thione

C5H12N2S — CID 138500111

IUPAC1-(1-aminoethylamino)propane-2-thione
SMILESCC(=S)CNC(C)N
InChIInChI=1S/C5H12N2S/c1-4(8)3-7-5(2)6/h5,7H,3,6H2,1-2H3
InChIKeyQOMOCECFVMYCJS-UHFFFAOYSA-N
MW132.23 g/mol
LogP0.27
Rot. Bonds3

About 1-(1-aminoethylamino)propane-2-thione

1-(1-aminoethylamino)propane-2-thione (PubChem CID 138500111) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is 1-(1-aminoethylamino)propane-2-thione.

Molecular Properties

Compound Name1-(1-aminoethylamino)propane-2-thione
PubChem CID138500111
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Name1-(1-aminoethylamino)propane-2-thione
SMILESCC(=S)CNC(C)N
InChIInChI=1S/C5H12N2S/c1-4(8)3-7-5(2)6/h5,7H,3,6H2,1-2H3
InChIKeyQOMOCECFVMYCJS-UHFFFAOYSA-N
XLogP0.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoethylamino)propane-2-thione?
The IUPAC name of 1-(1-aminoethylamino)propane-2-thione (CID 138500111) is 1-(1-aminoethylamino)propane-2-thione.
What is the SMILES notation for 1-(1-aminoethylamino)propane-2-thione?
The canonical SMILES for 1-(1-aminoethylamino)propane-2-thione is CC(=S)CNC(C)N.
What is the InChIKey of 1-(1-aminoethylamino)propane-2-thione?
The InChIKey is QOMOCECFVMYCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-4(8)3-7-5(2)6/h5,7H,3,6H2,1-2H3.
What are the key properties of 1-(1-aminoethylamino)propane-2-thione?
1-(1-aminoethylamino)propane-2-thione has a molecular weight of 132.23 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoethylamino)propane-2-thione is sourced from PubChem (CID 138500111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).