2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide

C21H22ClN3O2S — CID 4937041

IUPAC2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)N1CCCCC1
InChIInChI=1S/C21H22ClN3O2S/c22-16-10-8-15(9-11-16)14-19(26)24-21(28)23-18-7-3-2-6-17(18)20(27)25-12-4-1-5-13-25/h2-3,6-11H,1,4-5,12-14H2,(H2,23,24,26,28)
InChIKeyADEZETPIGLUBKF-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.02
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide (PubChem CID 4937041) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
PubChem CID4937041
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)N1CCCCC1
InChIInChI=1S/C21H22ClN3O2S/c22-16-10-8-15(9-11-16)14-19(26)24-21(28)23-18-7-3-2-6-17(18)20(27)25-12-4-1-5-13-25/h2-3,6-11H,1,4-5,12-14H2,(H2,23,24,26,28)
InChIKeyADEZETPIGLUBKF-UHFFFAOYSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.02
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-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4937998
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 4937958
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
CID 54786796
2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 3933868
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4938046
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
2-(4-aminophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54795746

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide (CID 4937041) is 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)N1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
The InChIKey is ADEZETPIGLUBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c22-16-10-8-15(9-11-16)14-19(26)24-21(28)23-18-7-3-2-6-17(18)20(27)25-12-4-1-5-13-25/h2-3,6-11H,1,4-5,12-14H2,(H2,23,24,26,28).
What are the key properties of 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide has a molecular weight of 415.95 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4937041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).