[(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate

C14H25N3O5S — CID 126708421

IUPAC[(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate
SMILESC/N=C(/S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COC(=O)N(C)C)O1)N1CCC1
InChIInChI=1S/C14H25N3O5S/c1-15-13(17-5-4-6-17)23-11-7-9(18)12(19)10(22-11)8-21-14(20)16(2)3/h9-12,18-19H,4-8H2,1-3H3/b15-13+/t9-,10-,11-,12+/m1/s1
InChIKeyWSIKDLUDZVCKCK-NBGYPWISSA-N
MW347.44 g/mol
LogP-0.05
Rot. Bonds3

About [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate

[(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate (PubChem CID 126708421) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate
PubChem CID126708421
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Name[(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate
SMILESC/N=C(/S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COC(=O)N(C)C)O1)N1CCC1
InChIInChI=1S/C14H25N3O5S/c1-15-13(17-5-4-6-17)23-11-7-9(18)12(19)10(22-11)8-21-14(20)16(2)3/h9-12,18-19H,4-8H2,1-3H3/b15-13+/t9-,10-,11-,12+/m1/s1
InChIKeyWSIKDLUDZVCKCK-NBGYPWISSA-N
XLogP-0.05
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate?
The IUPAC name of [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate (CID 126708421) is [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate.
What is the SMILES notation for [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate?
The canonical SMILES for [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate is C/N=C(/S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COC(=O)N(C)C)O1)N1CCC1.
What is the InChIKey of [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate?
The InChIKey is WSIKDLUDZVCKCK-NBGYPWISSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-15-13(17-5-4-6-17)23-11-7-9(18)12(19)10(22-11)8-21-14(20)16(2)3/h9-12,18-19H,4-8H2,1-3H3/b15-13+/t9-,10-,11-,12+/m1/s1.
What are the key properties of [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate?
[(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate has a molecular weight of 347.44 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-6-(dimethylcarbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl] N-methylazetidine-1-carboximidothioate is sourced from PubChem (CID 126708421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).