2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol

C18H41N3S2 — CID 19920940

IUPAC2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol
SMILESCCCCN(CCS)CCCNCCCN(CCS)CCCC
InChIInChI=1S/C18H41N3S2/c1-3-5-11-20(15-17-22)13-7-9-19-10-8-14-21(16-18-23)12-6-4-2/h19,22-23H,3-18H2,1-2H3
InChIKeyIFTHXVITOZLTHB-UHFFFAOYSA-N
MW363.68 g/mol
LogP3.42
Rot. Bonds18

About 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol

2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol (PubChem CID 19920940) has the molecular formula C18H41N3S2 and a molecular weight of 363.68 g/mol. Its IUPAC name is 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol
PubChem CID19920940
Molecular FormulaC18H41N3S2
Molecular Weight363.68 g/mol
Exact Mass363.27
IUPAC Name2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol
SMILESCCCCN(CCS)CCCNCCCN(CCS)CCCC
InChIInChI=1S/C18H41N3S2/c1-3-5-11-20(15-17-22)13-7-9-19-10-8-14-21(16-18-23)12-6-4-2/h19,22-23H,3-18H2,1-2H3
InChIKeyIFTHXVITOZLTHB-UHFFFAOYSA-N
XLogP3.42
TPSA18.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol?
The IUPAC name of 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol (CID 19920940) is 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol.
What is the SMILES notation for 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol?
The canonical SMILES for 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol is CCCCN(CCS)CCCNCCCN(CCS)CCCC.
What is the InChIKey of 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol?
The InChIKey is IFTHXVITOZLTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N3S2/c1-3-5-11-20(15-17-22)13-7-9-19-10-8-14-21(16-18-23)12-6-4-2/h19,22-23H,3-18H2,1-2H3.
What are the key properties of 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol?
2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol has a molecular weight of 363.68 g/mol, XLogP of 3.42, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[3-[3-[butyl(2-sulfanylethyl)amino]propylamino]propyl]amino]ethanethiol is sourced from PubChem (CID 19920940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).