ethyl N-methylazetidine-1-carboximidothioate

C7H14N2S — CID 144990798

IUPACethyl N-methylazetidine-1-carboximidothioate
SMILESCCS/C(=N\C)N1CCC1
InChIInChI=1S/C7H14N2S/c1-3-10-7(8-2)9-5-4-6-9/h3-6H2,1-2H3/b8-7-
InChIKeyWPTOXJKMOSTLQK-FPLPWBNLSA-N
MW158.27 g/mol
LogP1.43
Rot. Bonds1

About ethyl N-methylazetidine-1-carboximidothioate

ethyl N-methylazetidine-1-carboximidothioate (PubChem CID 144990798) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is ethyl N-methylazetidine-1-carboximidothioate.

Molecular Properties

Compound Nameethyl N-methylazetidine-1-carboximidothioate
PubChem CID144990798
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Nameethyl N-methylazetidine-1-carboximidothioate
SMILESCCS/C(=N\C)N1CCC1
InChIInChI=1S/C7H14N2S/c1-3-10-7(8-2)9-5-4-6-9/h3-6H2,1-2H3/b8-7-
InChIKeyWPTOXJKMOSTLQK-FPLPWBNLSA-N
XLogP1.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidine-3-thiol
CID 9815365
2-Methylimino-3,5-dimethylthiazolidine
CID 12718849
5-Methyl-2-N-methylethylamino-2-thiazoline
CID 588515
1-(4,5-Dihydrothiazol-2-yl)azetidine-3-thiol hydrochloride
CID 11974883
N-ethyl-N-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 18728211
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
2-(1-Oxidoazetidin-1-ium-1-yl)-4,5-dihydro-1,3-thiazole
CID 87372140
2-(3-Ethylazetidin-1-yl)-4,5-dihydro-1,3-thiazole
CID 129141127
[1-(4,5-Dihydro-1,3-thiazol-2-yl)azetidin-3-yl]methanethiol
CID 139923614

Frequently Asked Questions

What is the IUPAC name of ethyl N-methylazetidine-1-carboximidothioate?
The IUPAC name of ethyl N-methylazetidine-1-carboximidothioate (CID 144990798) is ethyl N-methylazetidine-1-carboximidothioate.
What is the SMILES notation for ethyl N-methylazetidine-1-carboximidothioate?
The canonical SMILES for ethyl N-methylazetidine-1-carboximidothioate is CCS/C(=N\C)N1CCC1.
What is the InChIKey of ethyl N-methylazetidine-1-carboximidothioate?
The InChIKey is WPTOXJKMOSTLQK-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H14N2S/c1-3-10-7(8-2)9-5-4-6-9/h3-6H2,1-2H3/b8-7-.
What are the key properties of ethyl N-methylazetidine-1-carboximidothioate?
ethyl N-methylazetidine-1-carboximidothioate has a molecular weight of 158.27 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methylazetidine-1-carboximidothioate is sourced from PubChem (CID 144990798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).