3-(2-aminoethylamino)but-3-ene-1-thiol

C6H14N2S — CID 138496225

IUPAC3-(2-aminoethylamino)but-3-ene-1-thiol
SMILESC=C(CCS)NCCN
InChIInChI=1S/C6H14N2S/c1-6(2-5-9)8-4-3-7/h8-9H,1-5,7H2
InChIKeyDYGBSXKLJLLSDQ-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.37
Rot. Bonds5

About 3-(2-aminoethylamino)but-3-ene-1-thiol

3-(2-aminoethylamino)but-3-ene-1-thiol (PubChem CID 138496225) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is 3-(2-aminoethylamino)but-3-ene-1-thiol.

Molecular Properties

Compound Name3-(2-aminoethylamino)but-3-ene-1-thiol
PubChem CID138496225
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name3-(2-aminoethylamino)but-3-ene-1-thiol
SMILESC=C(CCS)NCCN
InChIInChI=1S/C6H14N2S/c1-6(2-5-9)8-4-3-7/h8-9H,1-5,7H2
InChIKeyDYGBSXKLJLLSDQ-UHFFFAOYSA-N
XLogP0.37
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-(2-aminoethylamino)but-3-ene-1-thiol?
The IUPAC name of 3-(2-aminoethylamino)but-3-ene-1-thiol (CID 138496225) is 3-(2-aminoethylamino)but-3-ene-1-thiol.
What is the SMILES notation for 3-(2-aminoethylamino)but-3-ene-1-thiol?
The canonical SMILES for 3-(2-aminoethylamino)but-3-ene-1-thiol is C=C(CCS)NCCN.
What is the InChIKey of 3-(2-aminoethylamino)but-3-ene-1-thiol?
The InChIKey is DYGBSXKLJLLSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-6(2-5-9)8-4-3-7/h8-9H,1-5,7H2.
What are the key properties of 3-(2-aminoethylamino)but-3-ene-1-thiol?
3-(2-aminoethylamino)but-3-ene-1-thiol has a molecular weight of 146.26 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)but-3-ene-1-thiol is sourced from PubChem (CID 138496225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).