ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate

C17H36N2S — CID 13083464

IUPACethyl N-heptan-2-yl-N'-heptylcarbamimidothioate
SMILESCCCCCCC/N=C(/NC(C)CCCCC)SCC
InChIInChI=1S/C17H36N2S/c1-5-8-10-11-13-15-18-17(20-7-3)19-16(4)14-12-9-6-2/h16H,5-15H2,1-4H3,(H,18,19)
InChIKeyKAOIUQQXAWCOAE-UHFFFAOYSA-N
MW300.56 g/mol
LogP5.62
Rot. Bonds12

About ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate

ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate (PubChem CID 13083464) has the molecular formula C17H36N2S and a molecular weight of 300.56 g/mol. Its IUPAC name is ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N-heptan-2-yl-N'-heptylcarbamimidothioate
PubChem CID13083464
Molecular FormulaC17H36N2S
Molecular Weight300.56 g/mol
Exact Mass300.26
IUPAC Nameethyl N-heptan-2-yl-N'-heptylcarbamimidothioate
SMILESCCCCCCC/N=C(/NC(C)CCCCC)SCC
InChIInChI=1S/C17H36N2S/c1-5-8-10-11-13-15-18-17(20-7-3)19-16(4)14-12-9-6-2/h16H,5-15H2,1-4H3,(H,18,19)
InChIKeyKAOIUQQXAWCOAE-UHFFFAOYSA-N
XLogP5.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate?
The IUPAC name of ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate (CID 13083464) is ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate.
What is the SMILES notation for ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate?
The canonical SMILES for ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate is CCCCCCC/N=C(/NC(C)CCCCC)SCC.
What is the InChIKey of ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate?
The InChIKey is KAOIUQQXAWCOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2S/c1-5-8-10-11-13-15-18-17(20-7-3)19-16(4)14-12-9-6-2/h16H,5-15H2,1-4H3,(H,18,19).
What are the key properties of ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate?
ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate has a molecular weight of 300.56 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-heptan-2-yl-N'-heptylcarbamimidothioate is sourced from PubChem (CID 13083464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).