methyl N'-prop-2-ynylcarbamimidothioate

C5H8N2S — CID 86157299

IUPACmethyl N'-prop-2-ynylcarbamimidothioate
SMILESC#CC/N=C(/N)SC
InChIInChI=1S/C5H8N2S/c1-3-4-7-5(6)8-2/h1H,4H2,2H3,(H2,6,7)
InChIKeyJMHVHSRODKCZGI-UHFFFAOYSA-N
MW128.20 g/mol
LogP0.30
Rot. Bonds1

About methyl N'-prop-2-ynylcarbamimidothioate

methyl N'-prop-2-ynylcarbamimidothioate (PubChem CID 86157299) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is methyl N'-prop-2-ynylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-prop-2-ynylcarbamimidothioate
PubChem CID86157299
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Namemethyl N'-prop-2-ynylcarbamimidothioate
SMILESC#CC/N=C(/N)SC
InChIInChI=1S/C5H8N2S/c1-3-4-7-5(6)8-2/h1H,4H2,2H3,(H2,6,7)
InChIKeyJMHVHSRODKCZGI-UHFFFAOYSA-N
XLogP0.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.30
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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Related Compounds

N'-prop-2-ynylpropanimidamide
CID 54116821
methyl N'-ethylcarbamimidothioate;hydrochloride
CID 158305401
prop-2-ynyl N'-ethylcarbamimidothioate
CID 126993394
methyl N'-hexylcarbamimidothioate
CID 157360407
methyl N'-(2-aminoethanethioyl)carbamimidothioate
CID 166686871
methyl N'-(2,2-diethoxyethyl)carbamimidothioate
CID 15816903
methyl N'-(2,2-diethoxyethyl)carbamimidothioate;hydrochloride
CID 173292091
1,1-bis(3-methylbut-2-enylsulfanyl)-N-prop-2-ynylmethanimine
CID 53474377
methyl N'-(dihydroxyamino)carbamimidothioate
CID 4542680
hydron;methyl N'-aminocarbamimidothioate;iodide
CID 90229300
methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate
CID 134123429
methyl N'-ethylphosphanylcarbamimidothioate
CID 123428742

Frequently Asked Questions

What is the IUPAC name of methyl N'-prop-2-ynylcarbamimidothioate?
The IUPAC name of methyl N'-prop-2-ynylcarbamimidothioate (CID 86157299) is methyl N'-prop-2-ynylcarbamimidothioate.
What is the SMILES notation for methyl N'-prop-2-ynylcarbamimidothioate?
The canonical SMILES for methyl N'-prop-2-ynylcarbamimidothioate is C#CC/N=C(/N)SC.
What is the InChIKey of methyl N'-prop-2-ynylcarbamimidothioate?
The InChIKey is JMHVHSRODKCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c1-3-4-7-5(6)8-2/h1H,4H2,2H3,(H2,6,7).
What are the key properties of methyl N'-prop-2-ynylcarbamimidothioate?
methyl N'-prop-2-ynylcarbamimidothioate has a molecular weight of 128.20 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-prop-2-ynylcarbamimidothioate is sourced from PubChem (CID 86157299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).