O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate

C8H16N2O5S — CID 87118621

IUPACO-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate
SMILESCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(N)=S
InChIInChI=1S/C8H16N2O5S/c1-10-4(2-11)6(13)7(14)5(12)3-15-8(9)16/h2,4-7,10,12-14H,3H2,1H3,(H2,9,16)/t4-,5+,6+,7+/m0/s1
InChIKeyUKRPUROEXSGVSE-BDVNFPICSA-N
MW252.29 g/mol
LogP-2.88
Rot. Bonds7

About O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate

O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate (PubChem CID 87118621) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate.

Molecular Properties

Compound NameO-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate
PubChem CID87118621
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC NameO-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate
SMILESCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(N)=S
InChIInChI=1S/C8H16N2O5S/c1-10-4(2-11)6(13)7(14)5(12)3-15-8(9)16/h2,4-7,10,12-14H,3H2,1H3,(H2,9,16)/t4-,5+,6+,7+/m0/s1
InChIKeyUKRPUROEXSGVSE-BDVNFPICSA-N
XLogP-2.88
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate?
The IUPAC name of O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate (CID 87118621) is O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate.
What is the SMILES notation for O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate?
The canonical SMILES for O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate is CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(N)=S.
What is the InChIKey of O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate?
The InChIKey is UKRPUROEXSGVSE-BDVNFPICSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-10-4(2-11)6(13)7(14)5(12)3-15-8(9)16/h2,4-7,10,12-14H,3H2,1H3,(H2,9,16)/t4-,5+,6+,7+/m0/s1.
What are the key properties of O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate?
O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate has a molecular weight of 252.29 g/mol, XLogP of -2.88, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate is sourced from PubChem (CID 87118621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).