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

C20H22ClN3OS — CID 17176573

IUPACN-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
SMILESO=C(NC(=S)NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C20H22ClN3OS/c21-18-9-5-4-8-17(18)19(25)23-20(26)22-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,22,23,25,26)
InChIKeyXHMNBYOAQREACR-UHFFFAOYSA-N
MW387.94 g/mol
LogP3.61
Rot. Bonds4

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

N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide (PubChem CID 17176573) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
PubChem CID17176573
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
SMILESO=C(NC(=S)NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C20H22ClN3OS/c21-18-9-5-4-8-17(18)19(25)23-20(26)22-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,22,23,25,26)
InChIKeyXHMNBYOAQREACR-UHFFFAOYSA-N
XLogP3.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 53.61
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

N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-(1-benzylpiperidin-4-yl)-3,5-dichloro-2-iodobenzamide
CID 26691477
2-chloro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800875
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17176588
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17176616
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010801
2-anilino-N-(1-benzylpiperidin-4-yl)benzamide
CID 27673255
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642
N-(1-benzylpiperidin-4-yl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108521147

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide (CID 17176573) is N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide is O=C(NC(=S)NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide?
The InChIKey is XHMNBYOAQREACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c21-18-9-5-4-8-17(18)19(25)23-20(26)22-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,22,23,25,26).
What are the key properties of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide?
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide has a molecular weight of 387.94 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide is sourced from PubChem (CID 17176573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).