4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide

C17H23ClN2O2S — CID 19188795

IUPAC4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide
SMILESCC1CCN(C(=S)NC(=O)CCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2S/c1-13-8-10-20(11-9-13)17(23)19-16(21)3-2-12-22-15-6-4-14(18)5-7-15/h4-7,13H,2-3,8-12H2,1H3,(H,19,21,23)
InChIKeyYYVKMASVERBGRA-UHFFFAOYSA-N
MW354.90 g/mol
LogP3.63
Rot. Bonds5

About 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide

4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide (PubChem CID 19188795) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide
PubChem CID19188795
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide
SMILESCC1CCN(C(=S)NC(=O)CCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2S/c1-13-8-10-20(11-9-13)17(23)19-16(21)3-2-12-22-15-6-4-14(18)5-7-15/h4-7,13H,2-3,8-12H2,1H3,(H,19,21,23)
InChIKeyYYVKMASVERBGRA-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-N-(piperidine-1-carbothioyl)butanamide
CID 19188329
2-(2-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
CID 920715
4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108750890
2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
CID 3381818
N'-[2-(4-chlorophenoxy)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920656
N-(4-methylpiperidine-1-carbothioyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19188067
2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4941482
4-(4-chlorophenoxy)butanehydrazide
CID 61059745
1-(4-methylpiperidin-1-yl)-4-(4-propylphenoxy)butan-1-one
CID 19191324
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
N-[4-(2-aminoethoxy)phenyl]-4-methylpiperidine-1-carboxamide
CID 79160192

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide (CID 19188795) is 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide is CC1CCN(C(=S)NC(=O)CCCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide?
The InChIKey is YYVKMASVERBGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-13-8-10-20(11-9-13)17(23)19-16(21)3-2-12-22-15-6-4-14(18)5-7-15/h4-7,13H,2-3,8-12H2,1H3,(H,19,21,23).
What are the key properties of 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide?
4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide has a molecular weight of 354.90 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)butanamide is sourced from PubChem (CID 19188795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).