N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide

C21H26N2OS — CID 5010652

IUPACN-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccccc1C1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H26N2OS/c1-15-8-9-18(14-16(15)2)22-21(25)23-12-10-17(11-13-23)19-6-4-5-7-20(19)24-3/h4-9,14,17H,10-13H2,1-3H3,(H,22,25)
InChIKeySEUOYMGFCXWJAR-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.89
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide

N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 5010652) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID5010652
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC NameN-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccccc1C1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H26N2OS/c1-15-8-9-18(14-16(15)2)22-21(25)23-12-10-17(11-13-23)19-6-4-5-7-20(19)24-3/h4-9,14,17H,10-13H2,1-3H3,(H,22,25)
InChIKeySEUOYMGFCXWJAR-UHFFFAOYSA-N
XLogP4.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.89
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

methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate
CID 3779210
1-hydroxy-4-(2-methoxyphenyl)piperidine
CID 154170969
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
[4-(2-methoxyphenyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 2728064
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 5161698
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
CID 43814172
N-(3-ethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 23763777
1-[4-(2-methoxyphenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110479648
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]furan-2-carboxamide
CID 3218735

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide (CID 5010652) is N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide is COc1ccccc1C1CCN(C(=S)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is SEUOYMGFCXWJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-15-8-9-18(14-16(15)2)22-21(25)23-12-10-17(11-13-23)19-6-4-5-7-20(19)24-3/h4-9,14,17H,10-13H2,1-3H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 354.52 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 5010652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).