N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide

C22H26ClN3OS — CID 10001928

IUPACN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3OS/c23-20-8-6-19(7-9-20)21(27)25-22(28)24-13-10-17-11-14-26(15-12-17)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H2,24,25,27,28)
InChIKeyLRESLIPVFHTRCL-UHFFFAOYSA-N
MW415.99 g/mol
LogP4.25
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide

N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide (PubChem CID 10001928) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide
PubChem CID10001928
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3OS/c23-20-8-6-19(7-9-20)21(27)25-22(28)24-13-10-17-11-14-26(15-12-17)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H2,24,25,27,28)
InChIKeyLRESLIPVFHTRCL-UHFFFAOYSA-N
XLogP4.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzamide derivative 11
CID 41306362
2-Chloro-N-[(4-methyl-1-piperazinyl)carbothioyl]benzamide
CID 822765
4-chloro-N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide
CID 2908676
[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
CID 899020
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-chlorobenzamide hydrochloride
CID 14783875
N-(azepane-1-carbothioyl)-2-chlorobenzamide
CID 732342
N'-(4-chlorobenzoyl)-N-cyclohexyl-N-methylthiourea
CID 1226749
N-[(4-cyclohexyl-1-piperazinyl)carbonothioyl]benzamide
CID 2222168
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid propylamide
CID 3223590
4-(4-Chloro-benzoyl)-piperidine-1-carbothioic acid allylamide
CID 3223599
N-(4-chlorobenzoyl)-3-methylpiperidine-1-carboxamide
CID 3485450
4-chloro-N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 17407936

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide (CID 10001928) is N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide is O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide?
The InChIKey is LRESLIPVFHTRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3OS/c23-20-8-6-19(7-9-20)21(27)25-22(28)24-13-10-17-11-14-26(15-12-17)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H2,24,25,27,28).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide?
N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide has a molecular weight of 415.99 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 10001928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).