3-aminoprop-2-ynyl N'-methylcarbamimidothioate

C5H9N3S — CID 89009327

IUPAC3-aminoprop-2-ynyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCC#CN
InChIInChI=1S/C5H9N3S/c1-8-5(7)9-4-2-3-6/h4,6H2,1H3,(H2,7,8)
InChIKeyCIFPHGZAEJSPFV-UHFFFAOYSA-N
MW143.22 g/mol
LogP-0.42
Rot. Bonds1

About 3-aminoprop-2-ynyl N'-methylcarbamimidothioate

3-aminoprop-2-ynyl N'-methylcarbamimidothioate (PubChem CID 89009327) has the molecular formula C5H9N3S and a molecular weight of 143.22 g/mol. Its IUPAC name is 3-aminoprop-2-ynyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3-aminoprop-2-ynyl N'-methylcarbamimidothioate
PubChem CID89009327
Molecular FormulaC5H9N3S
Molecular Weight143.22 g/mol
Exact Mass143.05
IUPAC Name3-aminoprop-2-ynyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCC#CN
InChIInChI=1S/C5H9N3S/c1-8-5(7)9-4-2-3-6/h4,6H2,1H3,(H2,7,8)
InChIKeyCIFPHGZAEJSPFV-UHFFFAOYSA-N
XLogP-0.42
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-methylpropyl N'-methylcarbamimidothioate
CID 126994362
3,3-dimethylbutyl N'-methylcarbamimidothioate
CID 131224401
CID 157481837
CID 157481837
cyclohexylmethyl N'-methylcarbamimidothioate
CID 130719804
prop-2-ynyl N'-ethylcarbamimidothioate
CID 126993394
(5-chloro-1,3-thiazol-2-yl)methyl N'-methylcarbamimidothioate;hydrochloride
CID 130993046
methylamino N'-methylcarbamimidothioate
CID 174757992
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
ethane;methane;2-methylguanidine
CID 159190146
[2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate
CID 16641194
ethane;2-methylguanidine;molecular hydrogen
CID 142083082
cyanomethyl N'-butan-2-ylcarbamimidothioate
CID 131206746

Frequently Asked Questions

What is the IUPAC name of 3-aminoprop-2-ynyl N'-methylcarbamimidothioate?
The IUPAC name of 3-aminoprop-2-ynyl N'-methylcarbamimidothioate (CID 89009327) is 3-aminoprop-2-ynyl N'-methylcarbamimidothioate.
What is the SMILES notation for 3-aminoprop-2-ynyl N'-methylcarbamimidothioate?
The canonical SMILES for 3-aminoprop-2-ynyl N'-methylcarbamimidothioate is C/N=C(\N)SCC#CN.
What is the InChIKey of 3-aminoprop-2-ynyl N'-methylcarbamimidothioate?
The InChIKey is CIFPHGZAEJSPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S/c1-8-5(7)9-4-2-3-6/h4,6H2,1H3,(H2,7,8).
What are the key properties of 3-aminoprop-2-ynyl N'-methylcarbamimidothioate?
3-aminoprop-2-ynyl N'-methylcarbamimidothioate has a molecular weight of 143.22 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-2-ynyl N'-methylcarbamimidothioate is sourced from PubChem (CID 89009327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).