methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate

C9H13N3S — CID 104864220

IUPACmethyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate
SMILESC#CCC(CC)/N=C(/NC#N)SC
InChIInChI=1S/C9H13N3S/c1-4-6-8(5-2)12-9(13-3)11-7-10/h1,8H,5-6H2,2-3H3,(H,11,12)
InChIKeyPYGGUTQFBNGGNO-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.58
Rot. Bonds3

About methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate

methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate (PubChem CID 104864220) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate
PubChem CID104864220
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Namemethyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate
SMILESC#CCC(CC)/N=C(/NC#N)SC
InChIInChI=1S/C9H13N3S/c1-4-6-8(5-2)12-9(13-3)11-7-10/h1,8H,5-6H2,2-3H3,(H,11,12)
InChIKeyPYGGUTQFBNGGNO-UHFFFAOYSA-N
XLogP1.58
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate?
The IUPAC name of methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate (CID 104864220) is methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate is C#CCC(CC)/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate?
The InChIKey is PYGGUTQFBNGGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-4-6-8(5-2)12-9(13-3)11-7-10/h1,8H,5-6H2,2-3H3,(H,11,12).
What are the key properties of methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate?
methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate has a molecular weight of 195.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-hex-5-yn-3-ylcarbamimidothioate is sourced from PubChem (CID 104864220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).