4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide

C21H35N3S — CID 46373883

IUPAC4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide
SMILESCCCCN(C)C1CCN(C(=S)Nc2c(CC)cccc2CC)CC1
InChIInChI=1S/C21H35N3S/c1-5-8-14-23(4)19-12-15-24(16-13-19)21(25)22-20-17(6-2)10-9-11-18(20)7-3/h9-11,19H,5-8,12-16H2,1-4H3,(H,22,25)
InChIKeyRBYTXKJXOVNTPL-UHFFFAOYSA-N
MW361.60 g/mol
LogP4.70
Rot. Bonds7

About 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide

4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide (PubChem CID 46373883) has the molecular formula C21H35N3S and a molecular weight of 361.60 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide
PubChem CID46373883
Molecular FormulaC21H35N3S
Molecular Weight361.60 g/mol
Exact Mass361.26
IUPAC Name4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide
SMILESCCCCN(C)C1CCN(C(=S)Nc2c(CC)cccc2CC)CC1
InChIInChI=1S/C21H35N3S/c1-5-8-14-23(4)19-12-15-24(16-13-19)21(25)22-20-17(6-2)10-9-11-18(20)7-3/h9-11,19H,5-8,12-16H2,1-4H3,(H,22,25)
InChIKeyRBYTXKJXOVNTPL-UHFFFAOYSA-N
XLogP4.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide (CID 46373883) is 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide is CCCCN(C)C1CCN(C(=S)Nc2c(CC)cccc2CC)CC1.
What is the InChIKey of 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide?
The InChIKey is RBYTXKJXOVNTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3S/c1-5-8-14-23(4)19-12-15-24(16-13-19)21(25)22-20-17(6-2)10-9-11-18(20)7-3/h9-11,19H,5-8,12-16H2,1-4H3,(H,22,25).
What are the key properties of 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide?
4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide has a molecular weight of 361.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 46373883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).