ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate

C16H34N2S — CID 13083466

IUPACethyl N-heptan-2-yl-N'-hexylcarbamimidothioate
SMILESCCCCCC/N=C(/NC(C)CCCCC)SCC
InChIInChI=1S/C16H34N2S/c1-5-8-10-12-14-17-16(19-7-3)18-15(4)13-11-9-6-2/h15H,5-14H2,1-4H3,(H,17,18)
InChIKeyVXGMLKKEGPTWQS-UHFFFAOYSA-N
MW286.53 g/mol
LogP5.23
Rot. Bonds11

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

ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate (PubChem CID 13083466) has the molecular formula C16H34N2S and a molecular weight of 286.53 g/mol. Its IUPAC name is ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N-heptan-2-yl-N'-hexylcarbamimidothioate
PubChem CID13083466
Molecular FormulaC16H34N2S
Molecular Weight286.53 g/mol
Exact Mass286.24
IUPAC Nameethyl N-heptan-2-yl-N'-hexylcarbamimidothioate
SMILESCCCCCC/N=C(/NC(C)CCCCC)SCC
InChIInChI=1S/C16H34N2S/c1-5-8-10-12-14-17-16(19-7-3)18-15(4)13-11-9-6-2/h15H,5-14H2,1-4H3,(H,17,18)
InChIKeyVXGMLKKEGPTWQS-UHFFFAOYSA-N
XLogP5.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.53
LogP ≤ 55.23
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'-hexylcarbamimidothioate?
The IUPAC name of ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate (CID 13083466) is ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate.
What is the SMILES notation for ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate?
The canonical SMILES for ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate is CCCCCC/N=C(/NC(C)CCCCC)SCC.
What is the InChIKey of ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate?
The InChIKey is VXGMLKKEGPTWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2S/c1-5-8-10-12-14-17-16(19-7-3)18-15(4)13-11-9-6-2/h15H,5-14H2,1-4H3,(H,17,18).
What are the key properties of ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate?
ethyl N-heptan-2-yl-N'-hexylcarbamimidothioate has a molecular weight of 286.53 g/mol, XLogP of 5.23, 11 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'-hexylcarbamimidothioate is sourced from PubChem (CID 13083466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).