2-aminoethyl N'-heptyl-N-octylcarbamimidothioate

C18H39N3S — CID 12796257

IUPAC2-aminoethyl N'-heptyl-N-octylcarbamimidothioate
SMILESCCCCCCCCN/C(=N/CCCCCCC)SCCN
InChIInChI=1S/C18H39N3S/c1-3-5-7-9-11-13-16-21-18(22-17-14-19)20-15-12-10-8-6-4-2/h3-17,19H2,1-2H3,(H,20,21)
InChIKeyFWHPZOAMHJRMAF-UHFFFAOYSA-N
MW329.60 g/mol
LogP4.95
Rot. Bonds15

About 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate

2-aminoethyl N'-heptyl-N-octylcarbamimidothioate (PubChem CID 12796257) has the molecular formula C18H39N3S and a molecular weight of 329.60 g/mol. Its IUPAC name is 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate.

Molecular Properties

Compound Name2-aminoethyl N'-heptyl-N-octylcarbamimidothioate
PubChem CID12796257
Molecular FormulaC18H39N3S
Molecular Weight329.60 g/mol
Exact Mass329.29
IUPAC Name2-aminoethyl N'-heptyl-N-octylcarbamimidothioate
SMILESCCCCCCCCN/C(=N/CCCCCCC)SCCN
InChIInChI=1S/C18H39N3S/c1-3-5-7-9-11-13-16-21-18(22-17-14-19)20-15-12-10-8-6-4-2/h3-17,19H2,1-2H3,(H,20,21)
InChIKeyFWHPZOAMHJRMAF-UHFFFAOYSA-N
XLogP4.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate?
The IUPAC name of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate (CID 12796257) is 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate.
What is the SMILES notation for 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate?
The canonical SMILES for 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate is CCCCCCCCN/C(=N/CCCCCCC)SCCN.
What is the InChIKey of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate?
The InChIKey is FWHPZOAMHJRMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3S/c1-3-5-7-9-11-13-16-21-18(22-17-14-19)20-15-12-10-8-6-4-2/h3-17,19H2,1-2H3,(H,20,21).
What are the key properties of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate?
2-aminoethyl N'-heptyl-N-octylcarbamimidothioate has a molecular weight of 329.60 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate is sourced from PubChem (CID 12796257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).