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

C13H17ClN2S — CID 19653661

IUPACN-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCCC1
InChIInChI=1S/C13H17ClN2S/c1-10-5-6-11(14)9-12(10)15-13(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeySOMPOIHMRLXCRE-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.83
Rot. Bonds1

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

N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide (PubChem CID 19653661) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
PubChem CID19653661
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC NameN-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCCCC1
InChIInChI=1S/C13H17ClN2S/c1-10-5-6-11(14)9-12(10)15-13(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeySOMPOIHMRLXCRE-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.83
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-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
N-(5-chloro-2-methylphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044656
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 9494444
N-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113903
N-(5-chloro-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958458
N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 19687985
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
N-(5-chloro-2-methylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145686
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide (CID 19653661) is N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1CCCCC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
The InChIKey is SOMPOIHMRLXCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-10-5-6-11(14)9-12(10)15-13(17)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H,15,17).
What are the key properties of N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide?
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide has a molecular weight of 268.81 g/mol, XLogP of 3.83, 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)piperidine-1-carbothioamide is sourced from PubChem (CID 19653661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).