N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide

C15H22N2S — CID 3478080

IUPACN-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2S/c1-11-6-7-13(3)14(9-11)16-15(18)17-8-4-5-12(2)10-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,18)
InChIKeyZOYITEMXNPOMBC-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.73
Rot. Bonds1

About N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide

N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide (PubChem CID 3478080) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
PubChem CID3478080
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCCC(C)C2)c1
InChIInChI=1S/C15H22N2S/c1-11-6-7-13(3)14(9-11)16-15(18)17-8-4-5-12(2)10-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,18)
InChIKeyZOYITEMXNPOMBC-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.73
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-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
CID 17282071
N-(2,5-dimethylphenyl)-2-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109140395
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
CID 9319064
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047824
N-(2,5-dimethylphenyl)-2-(3-methylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 109090374
N-(5-chloro-2-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335793
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
CID 9240625
(3S)-N-(2,5-dimethylphenyl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
CID 95298396
(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
CID 27460717

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide (CID 3478080) is N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCCC(C)C2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide?
The InChIKey is ZOYITEMXNPOMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11-6-7-13(3)14(9-11)16-15(18)17-8-4-5-12(2)10-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,18).
What are the key properties of N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide?
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 3478080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).