(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

C14H19ClN2O2S — CID 972974

IUPAC(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCCC[C@@H]1CO
InChIInChI=1S/C14H19ClN2O2S/c1-19-13-6-5-10(15)8-12(13)16-14(20)17-7-3-2-4-11(17)9-18/h5-6,8,11,18H,2-4,7,9H2,1H3,(H,16,20)/t11-/m1/s1
InChIKeyNTRPFVLIZBBXRO-LLVKDONJSA-N
MW314.84 g/mol
LogP2.89
Rot. Bonds3

About (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 972974) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID972974
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCCC[C@@H]1CO
InChIInChI=1S/C14H19ClN2O2S/c1-19-13-6-5-10(15)8-12(13)16-14(20)17-7-3-2-4-11(17)9-18/h5-6,8,11,18H,2-4,7,9H2,1H3,(H,16,20)/t11-/m1/s1
InChIKeyNTRPFVLIZBBXRO-LLVKDONJSA-N
XLogP2.89
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958699
methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate
CID 4892173
(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 97283598
methyl 2-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-2-yl]acetate
CID 60524285
1-[(5-chloro-2-methoxyphenyl)carbamothioyl]-N,N-diethylpiperidine-3-carboxamide
CID 3785342
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]cyclopentanecarboxamide
CID 38764224
(2S)-N-(5-chloro-2-propoxyphenyl)-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 97027964
N-(5-chloro-2-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968068
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264167

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (CID 972974) is (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is COc1ccc(Cl)cc1NC(=S)N1CCCC[C@@H]1CO.
What is the InChIKey of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is NTRPFVLIZBBXRO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-19-13-6-5-10(15)8-12(13)16-14(20)17-7-3-2-4-11(17)9-18/h5-6,8,11,18H,2-4,7,9H2,1H3,(H,16,20)/t11-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 314.84 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 972974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).