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

C21H22ClIN4O2S — CID 17317554

IUPACN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2Cl)CC1
InChIInChI=1S/C21H22ClIN4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-16(13-17(18)22)24-21(30)25-20(29)14-3-5-15(23)6-4-14/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30)
InChIKeyMRLURBDOEQHTDR-UHFFFAOYSA-N
MW556.86 g/mol
LogP4.13
Rot. Bonds4

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

N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide (PubChem CID 17317554) has the molecular formula C21H22ClIN4O2S and a molecular weight of 556.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
PubChem CID17317554
Molecular FormulaC21H22ClIN4O2S
Molecular Weight556.86 g/mol
Exact Mass556.02
IUPAC NameN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2Cl)CC1
InChIInChI=1S/C21H22ClIN4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-16(13-17(18)22)24-21(30)25-20(29)14-3-5-15(23)6-4-14/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30)
InChIKeyMRLURBDOEQHTDR-UHFFFAOYSA-N
XLogP4.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.86
LogP ≤ 54.13
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
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-iodobenzamide
CID 17317556
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-[[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)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide (CID 17317554) is N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide?
The InChIKey is MRLURBDOEQHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-16(13-17(18)22)24-21(30)25-20(29)14-3-5-15(23)6-4-14/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30).
What are the key properties of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide?
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide has a molecular weight of 556.86 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 17317554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).