[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate

C21H25BrN2O9S — CID 91754128

IUPAC[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](NC(=S)Nc2ccccc2Br)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25BrN2O9S/c1-10(25)29-9-16-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-16)24-21(34)23-15-8-6-5-7-14(15)22/h5-8,16-20H,9H2,1-4H3,(H2,23,24,34)/t16?,17-,18?,19?,20+/m0/s1
InChIKeyPHDLJLBCUHARPE-QELBZCJJSA-N
MW561.41 g/mol
LogP1.82
Rot. Bonds7

About [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate

[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 91754128) has the molecular formula C21H25BrN2O9S and a molecular weight of 561.41 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID91754128
Molecular FormulaC21H25BrN2O9S
Molecular Weight561.41 g/mol
Exact Mass560.05
IUPAC Name[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](NC(=S)Nc2ccccc2Br)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25BrN2O9S/c1-10(25)29-9-16-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-16)24-21(34)23-15-8-6-5-7-14(15)22/h5-8,16-20H,9H2,1-4H3,(H2,23,24,34)/t16?,17-,18?,19?,20+/m0/s1
InChIKeyPHDLJLBCUHARPE-QELBZCJJSA-N
XLogP1.82
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 5363691
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 98213269
[(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
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 51670173
[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 4279026
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617
ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449201
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449202
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
CID 44581228
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate (CID 91754128) is [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](NC(=S)Nc2ccccc2Br)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is PHDLJLBCUHARPE-QELBZCJJSA-N. The full InChI is InChI=1S/C21H25BrN2O9S/c1-10(25)29-9-16-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-16)24-21(34)23-15-8-6-5-7-14(15)22/h5-8,16-20H,9H2,1-4H3,(H2,23,24,34)/t16?,17-,18?,19?,20+/m0/s1.
What are the key properties of [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 561.41 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 91754128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).