2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate

C16H36N4O2S — CID 153341754

IUPAC2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate
SMILESCCNCCCNCCCNCCCN(CC)C(=O)OCCS
InChIInChI=1S/C16H36N4O2S/c1-3-17-8-5-9-18-10-6-11-19-12-7-13-20(4-2)16(21)22-14-15-23/h17-19,23H,3-15H2,1-2H3
InChIKeyXXIMTNLBZIYLLC-UHFFFAOYSA-N
MW348.56 g/mol
LogP1.33
Rot. Bonds16

About 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate

2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate (PubChem CID 153341754) has the molecular formula C16H36N4O2S and a molecular weight of 348.56 g/mol. Its IUPAC name is 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate.

Molecular Properties

Compound Name2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate
PubChem CID153341754
Molecular FormulaC16H36N4O2S
Molecular Weight348.56 g/mol
Exact Mass348.26
IUPAC Name2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate
SMILESCCNCCCNCCCNCCCN(CC)C(=O)OCCS
InChIInChI=1S/C16H36N4O2S/c1-3-17-8-5-9-18-10-6-11-19-12-7-13-20(4-2)16(21)22-14-15-23/h17-19,23H,3-15H2,1-2H3
InChIKeyXXIMTNLBZIYLLC-UHFFFAOYSA-N
XLogP1.33
TPSA65.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate?
The IUPAC name of 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate (CID 153341754) is 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate.
What is the SMILES notation for 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate?
The canonical SMILES for 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate is CCNCCCNCCCNCCCN(CC)C(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate?
The InChIKey is XXIMTNLBZIYLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O2S/c1-3-17-8-5-9-18-10-6-11-19-12-7-13-20(4-2)16(21)22-14-15-23/h17-19,23H,3-15H2,1-2H3.
What are the key properties of 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate?
2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate has a molecular weight of 348.56 g/mol, XLogP of 1.33, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl N-ethyl-N-[3-[3-[3-(ethylamino)propylamino]propylamino]propyl]carbamate is sourced from PubChem (CID 153341754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).