N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide

C18H28ClN3S — CID 3700546

IUPACN-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
SMILESCC(C)CCN(C)C1CCN(C(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H28ClN3S/c1-14(2)8-11-21(3)15-9-12-22(13-10-15)18(23)20-17-7-5-4-6-16(17)19/h4-7,14-15H,8-13H2,1-3H3,(H,20,23)
InChIKeyBBAHESBJEAGPLQ-UHFFFAOYSA-N
MW353.96 g/mol
LogP4.48
Rot. Bonds5

About N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide

N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide (PubChem CID 3700546) has the molecular formula C18H28ClN3S and a molecular weight of 353.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
PubChem CID3700546
Molecular FormulaC18H28ClN3S
Molecular Weight353.96 g/mol
Exact Mass353.17
IUPAC NameN-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide
SMILESCC(C)CCN(C)C1CCN(C(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H28ClN3S/c1-14(2)8-11-21(3)15-9-12-22(13-10-15)18(23)20-17-7-5-4-6-16(17)19/h4-7,14-15H,8-13H2,1-3H3,(H,20,23)
InChIKeyBBAHESBJEAGPLQ-UHFFFAOYSA-N
XLogP4.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.96
LogP ≤ 54.48
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-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
1-(1-acetylpiperidin-4-yl)-3-(2-chlorophenyl)-1-propan-2-ylurea
CID 22510576
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(2-chlorophenyl)-2-[2-[cyclopropyl(methyl)amino]ethylamino]acetamide
CID 55140260
N-(2-chlorophenyl)-1-(3-methylbutanoyl)piperidine-4-carboxamide
CID 113007102
4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide
CID 3482051
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide
CID 3218721
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-4-fluorobenzamide
CID 3218714
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 4564981

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide (CID 3700546) is N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide is CC(C)CCN(C)C1CCN(C(=S)Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
The InChIKey is BBAHESBJEAGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3S/c1-14(2)8-11-21(3)15-9-12-22(13-10-15)18(23)20-17-7-5-4-6-16(17)19/h4-7,14-15H,8-13H2,1-3H3,(H,20,23).
What are the key properties of N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide?
N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide has a molecular weight of 353.96 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[methyl(3-methylbutyl)amino]piperidine-1-carbothioamide is sourced from PubChem (CID 3700546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).