4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C21H22Cl2N4O2S — CID 2976557

IUPAC4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1
InChIInChI=1S/C21H22Cl2N4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-16(13-17(18)23)24-21(30)25-20(29)14-3-5-15(22)6-4-14/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30)
InChIKeyRKQCDYQYYHXCHL-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.18
Rot. Bonds4

About 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2976557) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID2976557
Molecular FormulaC21H22Cl2N4O2S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1
InChIInChI=1S/C21H22Cl2N4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-16(13-17(18)23)24-21(30)25-20(29)14-3-5-15(22)6-4-14/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30)
InChIKeyRKQCDYQYYHXCHL-UHFFFAOYSA-N
XLogP4.18
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 2976557) is 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1.
What is the InChIKey of 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is RKQCDYQYYHXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-16(13-17(18)23)24-21(30)25-20(29)14-3-5-15(22)6-4-14/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30).
What are the key properties of 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 465.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2976557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).