methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate

C6H12N2S2 — CID 146334494

IUPACmethyl N-methyl-3-sulfanylazetidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CC(S)C1
InChIInChI=1S/C6H12N2S2/c1-7-6(10-2)8-3-5(9)4-8/h5,9H,3-4H2,1-2H3/b7-6-
InChIKeyWTCCRUMENFZLSD-SREVYHEPSA-N
MW176.31 g/mol
LogP0.95
Rot. Bonds

About methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate

methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate (PubChem CID 146334494) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-methyl-3-sulfanylazetidine-1-carboximidothioate
PubChem CID146334494
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Namemethyl N-methyl-3-sulfanylazetidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CC(S)C1
InChIInChI=1S/C6H12N2S2/c1-7-6(10-2)8-3-5(9)4-8/h5,9H,3-4H2,1-2H3/b7-6-
InChIKeyWTCCRUMENFZLSD-SREVYHEPSA-N
XLogP0.95
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidine-3-thiol
CID 9815365
1-(4,5-Dihydrothiazol-2-yl)azetidine-3-thiol hydrochloride
CID 11974883
2-(Azetidin-1-yl)-4,5-dihydro-1,3-thiazole
CID 23225616
1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidine-2-thiol
CID 53746082
2-(3-Methylsulfanylazetidin-1-yl)-4,5-dihydro-1,3-thiazole
CID 59719040
2-(3-Methylazetidin-1-yl)-4,5-dihydro-1,3-thiazole
CID 59936374
[1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methanethiol
CID 139923614
1-(5,6-dihydro-4H-1,3-thiazin-2-yl)azetidine-3-thiol
CID 139962056
1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidine-2-thiol;hydrochloride
CID 142513971
1-[4,5-Dihydro-1,3-thiazol-2-yl(methyl)amino]propane-2-thiol
CID 142894457
ethyl N-methylazetidine-1-carboximidothioate;propane
CID 144990797
1-(Methyliminomethyl)azetidine-3-thiol
CID 163973882

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate?
The IUPAC name of methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate (CID 146334494) is methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate.
What is the SMILES notation for methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate?
The canonical SMILES for methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate is C/N=C(\SC)N1CC(S)C1.
What is the InChIKey of methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate?
The InChIKey is WTCCRUMENFZLSD-SREVYHEPSA-N. The full InChI is InChI=1S/C6H12N2S2/c1-7-6(10-2)8-3-5(9)4-8/h5,9H,3-4H2,1-2H3/b7-6-.
What are the key properties of methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate?
methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate has a molecular weight of 176.31 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-3-sulfanylazetidine-1-carboximidothioate is sourced from PubChem (CID 146334494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).