(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide

C8H16N2O4S — CID 100992171

IUPAC(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C8H16N2O4S/c1-9-8(15)10-3-4(11)5(12)6(13)7(10)14-2/h4-7,11-13H,3H2,1-2H3,(H,9,15)/t4-,5+,6-,7-/m1/s1
InChIKeyKLPUDPWRNXPDGF-XZBKPIIZSA-N
MW236.29 g/mol
LogP-2.14
Rot. Bonds1

About (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide

(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide (PubChem CID 100992171) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide
PubChem CID100992171
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C8H16N2O4S/c1-9-8(15)10-3-4(11)5(12)6(13)7(10)14-2/h4-7,11-13H,3H2,1-2H3,(H,9,15)/t4-,5+,6-,7-/m1/s1
InChIKeyKLPUDPWRNXPDGF-XZBKPIIZSA-N
XLogP-2.14
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3R,4S,5R)-2-amino-3,4,5-trihydroxypiperidine-1-carboxylate
CID 131067465
2-(methoxymethyl)-N-methylpiperidine-1-carbothioamide
CID 130647806
(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride
CID 131086314
2-[(dimethylamino)methyl]-4-hydroxy-N-methylpyrrolidine-1-carbothioamide
CID 116509184
2-ethyl-N-methylazetidine-1-carbothioamide
CID 131084443
1-N,4-N-dimethylpiperazine-1,4-dicarbothioamide
CID 2731758
(3S,4S)-N-tert-butyl-3,4-dihydroxy-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-2-carboxamide
CID 11290113
1-[(3S,4R)-4-methoxyoxolan-3-yl]-3-methylthiourea
CID 130676291
2-methoxy-1-methylpyrrolidin-3-ol
CID 139998921
2-ethyl-N-methylazepane-1-carbothioamide
CID 115642318
(1R,2R,4S,5S)-4-methoxycyclohexane-1,2,3,5-tetrol
CID 88986238
(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol
CID 102127448

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide?
The IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide (CID 100992171) is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide is CNC(=S)N1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide?
The InChIKey is KLPUDPWRNXPDGF-XZBKPIIZSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-9-8(15)10-3-4(11)5(12)6(13)7(10)14-2/h4-7,11-13H,3H2,1-2H3,(H,9,15)/t4-,5+,6-,7-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide?
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide has a molecular weight of 236.29 g/mol, XLogP of -2.14, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-N-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 100992171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).