N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide

C15H22N2OS — CID 17282071

IUPACN-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCCC(C)C1
InChIInChI=1S/C15H22N2OS/c1-11-6-7-14(18-3)13(9-11)16-15(19)17-8-4-5-12(2)10-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,19)
InChIKeyGSMCJXMGFHHVKY-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.43
Rot. Bonds2

About N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide

N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide (PubChem CID 17282071) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
PubChem CID17282071
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCCC(C)C1
InChIInChI=1S/C15H22N2OS/c1-11-6-7-14(18-3)13(9-11)16-15(19)17-8-4-5-12(2)10-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,19)
InChIKeyGSMCJXMGFHHVKY-UHFFFAOYSA-N
XLogP3.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
(2R,6R)-N-(2-methoxy-5-methylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971545
ethyl 1-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108515542
N-(2-methoxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109264475
N-(2-methoxy-5-methylphenyl)-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109333973
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
1-[2-(4-fluorophenyl)acetyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 55738275
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
N-[2-(2-methoxy-5-methylphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144681
3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxamide
CID 110229085

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide (CID 17282071) is N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide is COc1ccc(C)cc1NC(=S)N1CCCC(C)C1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide?
The InChIKey is GSMCJXMGFHHVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-6-7-14(18-3)13(9-11)16-15(19)17-8-4-5-12(2)10-17/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,19).
What are the key properties of N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide?
N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 17282071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).