ethyl N,N'-diheptylcarbamimidothioate

C17H36N2S — CID 13064686

IUPACethyl N,N'-diheptylcarbamimidothioate
SMILESCCCCCCC/N=C(/NCCCCCCC)SCC
InChIInChI=1S/C17H36N2S/c1-4-7-9-11-13-15-18-17(20-6-3)19-16-14-12-10-8-5-2/h4-16H2,1-3H3,(H,18,19)
InChIKeyPTRPXBZNOKRNOC-UHFFFAOYSA-N
MW300.56 g/mol
LogP5.63
Rot. Bonds13

About ethyl N,N'-diheptylcarbamimidothioate

ethyl N,N'-diheptylcarbamimidothioate (PubChem CID 13064686) has the molecular formula C17H36N2S and a molecular weight of 300.56 g/mol. Its IUPAC name is ethyl N,N'-diheptylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N,N'-diheptylcarbamimidothioate
PubChem CID13064686
Molecular FormulaC17H36N2S
Molecular Weight300.56 g/mol
Exact Mass300.26
IUPAC Nameethyl N,N'-diheptylcarbamimidothioate
SMILESCCCCCCC/N=C(/NCCCCCCC)SCC
InChIInChI=1S/C17H36N2S/c1-4-7-9-11-13-15-18-17(20-6-3)19-16-14-12-10-8-5-2/h4-16H2,1-3H3,(H,18,19)
InChIKeyPTRPXBZNOKRNOC-UHFFFAOYSA-N
XLogP5.63
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.56
LogP ≤ 55.63
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,N'-diheptylcarbamimidothioate?
The IUPAC name of ethyl N,N'-diheptylcarbamimidothioate (CID 13064686) is ethyl N,N'-diheptylcarbamimidothioate.
What is the SMILES notation for ethyl N,N'-diheptylcarbamimidothioate?
The canonical SMILES for ethyl N,N'-diheptylcarbamimidothioate is CCCCCCC/N=C(/NCCCCCCC)SCC.
What is the InChIKey of ethyl N,N'-diheptylcarbamimidothioate?
The InChIKey is PTRPXBZNOKRNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2S/c1-4-7-9-11-13-15-18-17(20-6-3)19-16-14-12-10-8-5-2/h4-16H2,1-3H3,(H,18,19).
What are the key properties of ethyl N,N'-diheptylcarbamimidothioate?
ethyl N,N'-diheptylcarbamimidothioate has a molecular weight of 300.56 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N'-diheptylcarbamimidothioate is sourced from PubChem (CID 13064686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).