O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate

C13H23NO6S — CID 1244541

IUPACO-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate
SMILESOC[C@H]1O[C@H](NC(=S)OC2CCCCC2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO6S/c15-6-8-9(16)10(17)11(18)12(20-8)14-13(21)19-7-4-2-1-3-5-7/h7-12,15-18H,1-6H2,(H,14,21)/t8-,9-,10+,11+,12+/m1/s1
InChIKeyZVODTJXEIOKKBX-GCHJQGSQSA-N
MW321.40 g/mol
LogP-0.99
Rot. Bonds3

About O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate

O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate (PubChem CID 1244541) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate.

Molecular Properties

Compound NameO-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate
PubChem CID1244541
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC NameO-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate
SMILESOC[C@H]1O[C@H](NC(=S)OC2CCCCC2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO6S/c15-6-8-9(16)10(17)11(18)12(20-8)14-13(21)19-7-4-2-1-3-5-7/h7-12,15-18H,1-6H2,(H,14,21)/t8-,9-,10+,11+,12+/m1/s1
InChIKeyZVODTJXEIOKKBX-GCHJQGSQSA-N
XLogP-0.99
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

O-cyclohexyl N-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate
CID 667833
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
CID 176657613
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
CID 54410292
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]morpholine-4-carbothioamide
CID 54170448
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-cyclohexyloxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11774580
2-amino-N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide;hydrochloride
CID 171381064
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069

Frequently Asked Questions

What is the IUPAC name of O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate?
The IUPAC name of O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate (CID 1244541) is O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate.
What is the SMILES notation for O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate?
The canonical SMILES for O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate is OC[C@H]1O[C@H](NC(=S)OC2CCCCC2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate?
The InChIKey is ZVODTJXEIOKKBX-GCHJQGSQSA-N. The full InChI is InChI=1S/C13H23NO6S/c15-6-8-9(16)10(17)11(18)12(20-8)14-13(21)19-7-4-2-1-3-5-7/h7-12,15-18H,1-6H2,(H,14,21)/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate?
O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate has a molecular weight of 321.40 g/mol, XLogP of -0.99, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-cyclohexyl N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioate is sourced from PubChem (CID 1244541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).