N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide

C24H30N2O4S — CID 3223588

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
SMILESCOc1ccc(C(=O)C2CCN(C(=S)NCCc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-28-20-7-5-18(6-8-20)23(27)19-11-14-26(15-12-19)24(31)25-13-10-17-4-9-21(29-2)22(16-17)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,25,31)
InChIKeyFAURVPHGHYVJGO-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.72
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide (PubChem CID 3223588) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
PubChem CID3223588
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
SMILESCOc1ccc(C(=O)C2CCN(C(=S)NCCc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-28-20-7-5-18(6-8-20)23(27)19-11-14-26(15-12-19)24(31)25-13-10-17-4-9-21(29-2)22(16-17)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,25,31)
InChIKeyFAURVPHGHYVJGO-UHFFFAOYSA-N
XLogP3.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 2920925
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42694886
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 1438206
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 23885078
3-(3-fluoro-4-methoxyphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 51324275
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
N-[2-(4-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713699
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide (CID 3223588) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide is COc1ccc(C(=O)C2CCN(C(=S)NCCc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The InChIKey is FAURVPHGHYVJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-28-20-7-5-18(6-8-20)23(27)19-11-14-26(15-12-19)24(31)25-13-10-17-4-9-21(29-2)22(16-17)30-3/h4-9,16,19H,10-15H2,1-3H3,(H,25,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide has a molecular weight of 442.58 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).