4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide

C15H21N3OS — CID 23962507

IUPAC4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C15H21N3OS/c1-11-5-4-6-12(2)14(11)16-15(20)18-9-7-17(8-10-18)13(3)19/h4-6H,7-10H2,1-3H3,(H,16,20)
InChIKeyBBCLVZUBWWFCLT-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.16
Rot. Bonds1

About 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide

4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 23962507) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID23962507
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C15H21N3OS/c1-11-5-4-6-12(2)14(11)16-15(20)18-9-7-17(8-10-18)13(3)19/h4-6H,7-10H2,1-3H3,(H,16,20)
InChIKeyBBCLVZUBWWFCLT-UHFFFAOYSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.16
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-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-(2,6-dimethylphenyl)-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 55353418
(2R)-2-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9033789

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide (CID 23962507) is 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide is CC(=O)N1CCN(C(=S)Nc2c(C)cccc2C)CC1.
What is the InChIKey of 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is BBCLVZUBWWFCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-5-4-6-12(2)14(11)16-15(20)18-9-7-17(8-10-18)13(3)19/h4-6H,7-10H2,1-3H3,(H,16,20).
What are the key properties of 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 291.42 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23962507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).