N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide

C14H19ClN2S — CID 19653949

IUPACN-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCCC1C
InChIInChI=1S/C14H19ClN2S/c1-10-6-7-12(15)9-13(10)16-14(18)17-8-4-3-5-11(17)2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyYOQBUASCPFFUGP-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.22
Rot. Bonds1

About N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide

N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide (PubChem CID 19653949) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
PubChem CID19653949
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC NameN-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCCC1C
InChIInChI=1S/C14H19ClN2S/c1-10-6-7-12(15)9-13(10)16-14(18)17-8-4-3-5-11(17)2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyYOQBUASCPFFUGP-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
N-(2,5-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 19654001
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
N-(2,5-dimethylphenyl)-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
CID 47336445
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 972974
N-(5-chloro-2-methylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 108511874

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide (CID 19653949) is N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1CCCCC1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide?
The InChIKey is YOQBUASCPFFUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-10-6-7-12(15)9-13(10)16-14(18)17-8-4-3-5-11(17)2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide?
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide has a molecular weight of 282.84 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 19653949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).