(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide

C13H17ClN2OS — CID 8669572

IUPAC(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC[C@@H](O)C2)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-9-4-5-10(7-12(9)14)15-13(18)16-6-2-3-11(17)8-16/h4-5,7,11,17H,2-3,6,8H2,1H3,(H,15,18)/t11-/m1/s1
InChIKeyXTWVYVPYSIOZNE-LLVKDONJSA-N
MW284.81 g/mol
LogP2.80
Rot. Bonds1

About (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide

(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide (PubChem CID 8669572) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
PubChem CID8669572
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC[C@@H](O)C2)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-9-4-5-10(7-12(9)14)15-13(18)16-6-2-3-11(17)8-16/h4-5,7,11,17H,2-3,6,8H2,1H3,(H,15,18)/t11-/m1/s1
InChIKeyXTWVYVPYSIOZNE-LLVKDONJSA-N
XLogP2.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
(3R)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628249
(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628247
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
N-(3-chloro-4-methylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoacetamide
CID 111567113
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
3-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 110891069
(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 8619026

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide?
The IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide (CID 8669572) is (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC[C@@H](O)C2)cc1Cl.
What is the InChIKey of (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide?
The InChIKey is XTWVYVPYSIOZNE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9-4-5-10(7-12(9)14)15-13(18)16-6-2-3-11(17)8-16/h4-5,7,11,17H,2-3,6,8H2,1H3,(H,15,18)/t11-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide?
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 8669572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).