4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide

C19H31N3S — CID 3482051

IUPAC4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide
SMILESCCC(C)N(C)C1CCN(C(=S)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C19H31N3S/c1-6-15(3)21(5)17-10-12-22(13-11-17)19(23)20-18-9-7-8-14(2)16(18)4/h7-9,15,17H,6,10-13H2,1-5H3,(H,20,23)
InChIKeyZMLHZUATQHYUIZ-UHFFFAOYSA-N
MW333.55 g/mol
LogP4.19
Rot. Bonds4

About 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide

4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide (PubChem CID 3482051) has the molecular formula C19H31N3S and a molecular weight of 333.55 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide
PubChem CID3482051
Molecular FormulaC19H31N3S
Molecular Weight333.55 g/mol
Exact Mass333.22
IUPAC Name4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide
SMILESCCC(C)N(C)C1CCN(C(=S)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C19H31N3S/c1-6-15(3)21(5)17-10-12-22(13-11-17)19(23)20-18-9-7-8-14(2)16(18)4/h7-9,15,17H,6,10-13H2,1-5H3,(H,20,23)
InChIKeyZMLHZUATQHYUIZ-UHFFFAOYSA-N
XLogP4.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218722
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
CID 3218727
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355
4-(2,3-dimethylanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83236371
4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 4564981
N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
CID 3700546
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 8655715
N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide
CID 50983685

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide (CID 3482051) is 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide is CCC(C)N(C)C1CCN(C(=S)Nc2cccc(C)c2C)CC1.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is ZMLHZUATQHYUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-6-15(3)21(5)17-10-12-22(13-11-17)19(23)20-18-9-7-8-14(2)16(18)4/h7-9,15,17H,6,10-13H2,1-5H3,(H,20,23).
What are the key properties of 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide?
4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 333.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3482051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).