[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C10H16N2O3S — CID 91131254

IUPAC[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCNC(=S)N[C@@H]1C=C[C@H](COC(C)=O)OC1
InChIInChI=1S/C10H16N2O3S/c1-7(13)14-6-9-4-3-8(5-15-9)12-10(16)11-2/h3-4,8-9H,5-6H2,1-2H3,(H2,11,12,16)/t8-,9-/m1/s1
InChIKeyHFGPDWPOEISCCG-RKDXNWHRSA-N
MW244.32 g/mol
LogP-0.03
Rot. Bonds3

About [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91131254) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91131254
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCNC(=S)N[C@@H]1C=C[C@H](COC(C)=O)OC1
InChIInChI=1S/C10H16N2O3S/c1-7(13)14-6-9-4-3-8(5-15-9)12-10(16)11-2/h3-4,8-9H,5-6H2,1-2H3,(H2,11,12,16)/t8-,9-/m1/s1
InChIKeyHFGPDWPOEISCCG-RKDXNWHRSA-N
XLogP-0.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3R,6R)-3-(2,2,2-trifluoroethylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91617333
[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91297093
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
[(1S,4R)-4-acetamidocyclopent-2-en-1-yl]methyl acetate
CID 10867271
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3S)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11481302
[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate
CID 139093780
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91131254) is [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CNC(=S)N[C@@H]1C=C[C@H](COC(C)=O)OC1.
What is the InChIKey of [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is HFGPDWPOEISCCG-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(13)14-6-9-4-3-8(5-15-9)12-10(16)11-2/h3-4,8-9H,5-6H2,1-2H3,(H2,11,12,16)/t8-,9-/m1/s1.
What are the key properties of [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 244.32 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-(methylcarbamothioylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91131254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).