(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide

C14H20N2O4S2 — CID 77014331

IUPAC(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCSc1ccc(NC(=S)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1
InChIInChI=1S/C14H20N2O4S2/c1-22-9-4-2-8(3-5-9)15-14(21)16-6-11(18)13(20)12(19)10(16)7-17/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,21)/t10-,11+,12+,13-/m1/s1
InChIKeyCPAOMCQKVQIPOU-MROQNXINSA-N
MW344.46 g/mol
LogP-0.14
Rot. Bonds3

About (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide

(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide (PubChem CID 77014331) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide
PubChem CID77014331
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCSc1ccc(NC(=S)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1
InChIInChI=1S/C14H20N2O4S2/c1-22-9-4-2-8(3-5-9)15-14(21)16-6-11(18)13(20)12(19)10(16)7-17/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,21)/t10-,11+,12+,13-/m1/s1
InChIKeyCPAOMCQKVQIPOU-MROQNXINSA-N
XLogP-0.14
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide?
The IUPAC name of (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide (CID 77014331) is (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide is CSc1ccc(NC(=S)N2C[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1.
What is the InChIKey of (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide?
The InChIKey is CPAOMCQKVQIPOU-MROQNXINSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-22-9-4-2-8(3-5-9)15-14(21)16-6-11(18)13(20)12(19)10(16)7-17/h2-5,10-13,17-20H,6-7H2,1H3,(H,15,21)/t10-,11+,12+,13-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide?
(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide has a molecular weight of 344.46 g/mol, XLogP of -0.14, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)-N-(4-methylsulfanylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 77014331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).