N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

C13H16Cl2N2OS — CID 2958699

IUPACN-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2OS/c14-9-4-5-12(11(15)7-9)16-13(19)17-6-2-1-3-10(17)8-18/h4-5,7,10,18H,1-3,6,8H2,(H,16,19)
InChIKeyFDURVZJKOGBLLJ-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.54
Rot. Bonds2

About N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 2958699) has the molecular formula C13H16Cl2N2OS and a molecular weight of 319.26 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID2958699
Molecular FormulaC13H16Cl2N2OS
Molecular Weight319.26 g/mol
Exact Mass318.04
IUPAC NameN-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2OS/c14-9-4-5-12(11(15)7-9)16-13(19)17-6-2-1-3-10(17)8-18/h4-5,7,10,18H,1-3,6,8H2,(H,16,19)
InChIKeyFDURVZJKOGBLLJ-UHFFFAOYSA-N
XLogP3.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.54
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

(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 972974
[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637953
[5-chloro-2-(ethylamino)phenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 62178255
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949
2-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030140
methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate
CID 4892173
N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide
CID 104691156
N-(4-chlorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carbothioamide
CID 134113677
3-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029068
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409900

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (CID 2958699) is N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is OCC1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is FDURVZJKOGBLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS/c14-9-4-5-12(11(15)7-9)16-13(19)17-6-2-1-3-10(17)8-18/h4-5,7,10,18H,1-3,6,8H2,(H,16,19).
What are the key properties of N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 319.26 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2958699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).