N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide

C15H21ClN2S — CID 17270284

IUPACN-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H21ClN2S/c1-3-13-6-4-5-9-18(13)15(19)17-12-8-7-11(2)14(16)10-12/h7-8,10,13H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyFZWHOTDZYFKPBR-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.61
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide

N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide (PubChem CID 17270284) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
PubChem CID17270284
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H21ClN2S/c1-3-13-6-4-5-9-18(13)15(19)17-12-8-7-11(2)14(16)10-12/h7-8,10,13H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyFZWHOTDZYFKPBR-UHFFFAOYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.61
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

2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
N-(2,6-dichlorophenyl)-2-ethylazepane-1-carbothioamide
CID 104691156
N-(3-chloro-4-methylphenyl)-6-(2-ethylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109099656
N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 19654734
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
2-ethyl-N-(2-ethylphenyl)piperidine-1-carbothioamide
CID 19654708
3-(3-chloro-4-methylphenyl)-1-cyclohexyl-1-ethylthiourea
CID 7972663

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide (CID 17270284) is N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide is CCC1CCCCN1C(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide?
The InChIKey is FZWHOTDZYFKPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-3-13-6-4-5-9-18(13)15(19)17-12-8-7-11(2)14(16)10-12/h7-8,10,13H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide?
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide has a molecular weight of 296.87 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 17270284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).