methyl 3-amino-3-methylsulfanylprop-2-enimidothioate

C5H10N2S2 — CID 71329952

IUPACmethyl 3-amino-3-methylsulfanylprop-2-enimidothioate
SMILES[H]/N=C(/C=C(N)SC)SC
InChIInChI=1S/C5H10N2S2/c1-8-4(6)3-5(7)9-2/h3,6H,7H2,1-2H3/b5-3?,6-4-
InChIKeyPGKAXTLFUBIEAF-CSRHXWDSSA-N
MW162.28 g/mol
LogP1.49
Rot. Bonds2

About methyl 3-amino-3-methylsulfanylprop-2-enimidothioate

methyl 3-amino-3-methylsulfanylprop-2-enimidothioate (PubChem CID 71329952) has the molecular formula C5H10N2S2 and a molecular weight of 162.28 g/mol. Its IUPAC name is methyl 3-amino-3-methylsulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namemethyl 3-amino-3-methylsulfanylprop-2-enimidothioate
PubChem CID71329952
Molecular FormulaC5H10N2S2
Molecular Weight162.28 g/mol
Exact Mass162.03
IUPAC Namemethyl 3-amino-3-methylsulfanylprop-2-enimidothioate
SMILES[H]/N=C(/C=C(N)SC)SC
InChIInChI=1S/C5H10N2S2/c1-8-4(6)3-5(7)9-2/h3,6H,7H2,1-2H3/b5-3?,6-4-
InChIKeyPGKAXTLFUBIEAF-CSRHXWDSSA-N
XLogP1.49
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-methylsulfanylbut-3-en-2-one
CID 2843838
methanol;methyl carbamimidothioate
CID 174859349
formic acid;methyl carbamimidothioate
CID 174666665
(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine
CID 153366867
methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide
CID 11659083
methyl ethanimidothioate
CID 11063866
methyl carbamimidothioate sulfate
CID 21115369
(Z)-5,5,5-trifluoro-4-iminopent-2-en-2-amine
CID 138509620
2-iminopropanimidamide
CID 174066114
cobalt;ethanimidamide
CID 162055614
3-aminobut-2-enimidoyl fluoride
CID 149013787
(E)-5,5-difluoro-4-iminohex-2-en-2-amine
CID 126727631

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-methylsulfanylprop-2-enimidothioate?
The IUPAC name of methyl 3-amino-3-methylsulfanylprop-2-enimidothioate (CID 71329952) is methyl 3-amino-3-methylsulfanylprop-2-enimidothioate.
What is the SMILES notation for methyl 3-amino-3-methylsulfanylprop-2-enimidothioate?
The canonical SMILES for methyl 3-amino-3-methylsulfanylprop-2-enimidothioate is [H]/N=C(/C=C(N)SC)SC.
What is the InChIKey of methyl 3-amino-3-methylsulfanylprop-2-enimidothioate?
The InChIKey is PGKAXTLFUBIEAF-CSRHXWDSSA-N. The full InChI is InChI=1S/C5H10N2S2/c1-8-4(6)3-5(7)9-2/h3,6H,7H2,1-2H3/b5-3?,6-4-.
What are the key properties of methyl 3-amino-3-methylsulfanylprop-2-enimidothioate?
methyl 3-amino-3-methylsulfanylprop-2-enimidothioate has a molecular weight of 162.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-methylsulfanylprop-2-enimidothioate is sourced from PubChem (CID 71329952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).