N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide

C22H26N2O2S — CID 1438206

IUPACN-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
SMILESCOc1ccc(C(=O)C2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-15-4-5-16(2)20(14-15)23-22(27)24-12-10-18(11-13-24)21(25)17-6-8-19(26-3)9-7-17/h4-9,14,18H,10-13H2,1-3H3,(H,23,27)
InChIKeyOHOUMYGZAQAZLO-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.60
Rot. Bonds4

About N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide (PubChem CID 1438206) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
PubChem CID1438206
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
SMILESCOc1ccc(C(=O)C2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-15-4-5-16(2)20(14-15)23-22(27)24-12-10-18(11-13-24)21(25)17-6-8-19(26-3)9-7-17/h4-9,14,18H,10-13H2,1-3H3,(H,23,27)
InChIKeyOHOUMYGZAQAZLO-UHFFFAOYSA-N
XLogP4.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide
CID 43814150
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218707
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
N-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]propanamide
CID 55865034
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675
1-(2,5-dimethylphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 8001075
(4-methoxyphenyl)-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25473895
N-(2,4-dimethoxyphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]acetamide
CID 24762127
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 916544
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide (CID 1438206) is N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide is COc1ccc(C(=O)C2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The InChIKey is OHOUMYGZAQAZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15-4-5-16(2)20(14-15)23-22(27)24-12-10-18(11-13-24)21(25)17-6-8-19(26-3)9-7-17/h4-9,14,18H,10-13H2,1-3H3,(H,23,27).
What are the key properties of N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide has a molecular weight of 382.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1438206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).