methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate

C7H9N3S — CID 21315765

IUPACmethyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate
SMILESC#CC(C)/N=C(/NC#N)SC
InChIInChI=1S/C7H9N3S/c1-4-6(2)10-7(11-3)9-5-8/h1,6H,2-3H3,(H,9,10)
InChIKeyGWIZVIJRZWIPIK-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.80
Rot. Bonds1

About methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate

methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate (PubChem CID 21315765) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate
PubChem CID21315765
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Namemethyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate
SMILESC#CC(C)/N=C(/NC#N)SC
InChIInChI=1S/C7H9N3S/c1-4-6(2)10-7(11-3)9-5-8/h1,6H,2-3H3,(H,9,10)
InChIKeyGWIZVIJRZWIPIK-UHFFFAOYSA-N
XLogP0.80
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.80
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'-but-3-yn-2-yl-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate (CID 21315765) is methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate is C#CC(C)/N=C(/NC#N)SC.
What is the InChIKey of methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate?
The InChIKey is GWIZVIJRZWIPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-4-6(2)10-7(11-3)9-5-8/h1,6H,2-3H3,(H,9,10).
What are the key properties of methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate?
methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate has a molecular weight of 167.24 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-but-3-yn-2-yl-N-cyanocarbamimidothioate is sourced from PubChem (CID 21315765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).