prop-2-ynyl N'-cyclohexylcarbamimidothioate

C10H16N2S — CID 130621821

IUPACprop-2-ynyl N'-cyclohexylcarbamimidothioate
SMILESC#CCS/C(N)=N\C1CCCCC1
InChIInChI=1S/C10H16N2S/c1-2-8-13-10(11)12-9-6-4-3-5-7-9/h1,9H,3-8H2,(H2,11,12)
InChIKeyCQQUFDWMTOJYMR-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.00
Rot. Bonds2

About prop-2-ynyl N'-cyclohexylcarbamimidothioate

prop-2-ynyl N'-cyclohexylcarbamimidothioate (PubChem CID 130621821) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is prop-2-ynyl N'-cyclohexylcarbamimidothioate.

Molecular Properties

Compound Nameprop-2-ynyl N'-cyclohexylcarbamimidothioate
PubChem CID130621821
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Nameprop-2-ynyl N'-cyclohexylcarbamimidothioate
SMILESC#CCS/C(N)=N\C1CCCCC1
InChIInChI=1S/C10H16N2S/c1-2-8-13-10(11)12-9-6-4-3-5-7-9/h1,9H,3-8H2,(H2,11,12)
InChIKeyCQQUFDWMTOJYMR-UHFFFAOYSA-N
XLogP2.00
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N'-cyclohexylcarbamimidothioate?
The IUPAC name of prop-2-ynyl N'-cyclohexylcarbamimidothioate (CID 130621821) is prop-2-ynyl N'-cyclohexylcarbamimidothioate.
What is the SMILES notation for prop-2-ynyl N'-cyclohexylcarbamimidothioate?
The canonical SMILES for prop-2-ynyl N'-cyclohexylcarbamimidothioate is C#CCS/C(N)=N\C1CCCCC1.
What is the InChIKey of prop-2-ynyl N'-cyclohexylcarbamimidothioate?
The InChIKey is CQQUFDWMTOJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-2-8-13-10(11)12-9-6-4-3-5-7-9/h1,9H,3-8H2,(H2,11,12).
What are the key properties of prop-2-ynyl N'-cyclohexylcarbamimidothioate?
prop-2-ynyl N'-cyclohexylcarbamimidothioate has a molecular weight of 196.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N'-cyclohexylcarbamimidothioate is sourced from PubChem (CID 130621821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).