3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol

C13H32N4S — CID 142296449

IUPAC3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol
SMILESCCNCC(C)NCC(CS)NCC(C)NCC
InChIInChI=1S/C13H32N4S/c1-5-14-7-11(3)16-9-13(10-18)17-8-12(4)15-6-2/h11-18H,5-10H2,1-4H3
InChIKeyBVYCQSHGMGKLJD-UHFFFAOYSA-N
MW276.49 g/mol
LogP0.46
Rot. Bonds12

About 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol

3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol (PubChem CID 142296449) has the molecular formula C13H32N4S and a molecular weight of 276.49 g/mol. Its IUPAC name is 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol
PubChem CID142296449
Molecular FormulaC13H32N4S
Molecular Weight276.49 g/mol
Exact Mass276.23
IUPAC Name3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol
SMILESCCNCC(C)NCC(CS)NCC(C)NCC
InChIInChI=1S/C13H32N4S/c1-5-14-7-11(3)16-9-13(10-18)17-8-12(4)15-6-2/h11-18H,5-10H2,1-4H3
InChIKeyBVYCQSHGMGKLJD-UHFFFAOYSA-N
XLogP0.46
TPSA48.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.49
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol?
The IUPAC name of 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol (CID 142296449) is 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol.
What is the SMILES notation for 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol?
The canonical SMILES for 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol is CCNCC(C)NCC(CS)NCC(C)NCC.
What is the InChIKey of 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol?
The InChIKey is BVYCQSHGMGKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N4S/c1-5-14-7-11(3)16-9-13(10-18)17-8-12(4)15-6-2/h11-18H,5-10H2,1-4H3.
What are the key properties of 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol?
3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol has a molecular weight of 276.49 g/mol, XLogP of 0.46, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol is sourced from PubChem (CID 142296449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).