methyl N-cyano-N'-prop-2-ynylcarbamimidothioate

C6H7N3S — CID 2805748

IUPACmethyl N-cyano-N'-prop-2-ynylcarbamimidothioate
SMILESC#CC/N=C(/NC#N)SC
InChIInChI=1S/C6H7N3S/c1-3-4-8-6(10-2)9-5-7/h1H,4H2,2H3,(H,8,9)
InChIKeyAOQBTOKIEVBYSK-UHFFFAOYSA-N
MW153.21 g/mol
LogP0.41
Rot. Bonds1

About methyl N-cyano-N'-prop-2-ynylcarbamimidothioate

methyl N-cyano-N'-prop-2-ynylcarbamimidothioate (PubChem CID 2805748) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is methyl N-cyano-N'-prop-2-ynylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-prop-2-ynylcarbamimidothioate
PubChem CID2805748
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Namemethyl N-cyano-N'-prop-2-ynylcarbamimidothioate
SMILESC#CC/N=C(/NC#N)SC
InChIInChI=1S/C6H7N3S/c1-3-4-8-6(10-2)9-5-7/h1H,4H2,2H3,(H,8,9)
InChIKeyAOQBTOKIEVBYSK-UHFFFAOYSA-N
XLogP0.41
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 50.41
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'-prop-2-ynylcarbamimidothioate?
The IUPAC name of methyl N-cyano-N'-prop-2-ynylcarbamimidothioate (CID 2805748) is methyl N-cyano-N'-prop-2-ynylcarbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-prop-2-ynylcarbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-prop-2-ynylcarbamimidothioate is C#CC/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-prop-2-ynylcarbamimidothioate?
The InChIKey is AOQBTOKIEVBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c1-3-4-8-6(10-2)9-5-7/h1H,4H2,2H3,(H,8,9).
What are the key properties of methyl N-cyano-N'-prop-2-ynylcarbamimidothioate?
methyl N-cyano-N'-prop-2-ynylcarbamimidothioate has a molecular weight of 153.21 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-prop-2-ynylcarbamimidothioate is sourced from PubChem (CID 2805748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).