N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide

C16H22N2OS — CID 3952725

IUPACN-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H22N2OS/c1-3-15-6-4-5-11-18(15)16(20)17-14-9-7-13(8-10-14)12(2)19/h7-10,15H,3-6,11H2,1-2H3,(H,17,20)
InChIKeyDHJUDOCHINHUTQ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.85
Rot. Bonds3

About N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide

N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide (PubChem CID 3952725) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
PubChem CID3952725
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H22N2OS/c1-3-15-6-4-5-11-18(15)16(20)17-14-9-7-13(8-10-14)12(2)19/h7-10,15H,3-6,11H2,1-2H3,(H,17,20)
InChIKeyDHJUDOCHINHUTQ-UHFFFAOYSA-N
XLogP3.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.85
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

4-(4-Methyl-1-piperazinyl)acetophenone
CID 33551
Piperazin-4-ylacetophenone
CID 97269
4'-Piperidinoacetophenone
CID 82561
4-(4-acetylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 2211455
4-(4-acetylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 16012840
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 16012854
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
(4-Acetylphenyl)thiourea
CID 2735266
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-(3-acetylphenyl)pyrrolidine-1-carbothioamide
CID 978150
N-(4-Acetylphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 1485486

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide (CID 3952725) is N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide is CCC1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
The InChIKey is DHJUDOCHINHUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-15-6-4-5-11-18(15)16(20)17-14-9-7-13(8-10-14)12(2)19/h7-10,15H,3-6,11H2,1-2H3,(H,17,20).
What are the key properties of N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide has a molecular weight of 290.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 3952725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).