2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C21H22BrClN4O2S — CID 4291948

IUPAC2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H22BrClN4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-14(23)13-17(18)24-21(30)25-20(29)15-5-3-4-6-16(15)22/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30)
InChIKeyTZKRGIVQGCQFAU-UHFFFAOYSA-N
MW509.86 g/mol
LogP4.29
Rot. Bonds4

About 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4291948) has the molecular formula C21H22BrClN4O2S and a molecular weight of 509.86 g/mol. Its IUPAC name is 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID4291948
Molecular FormulaC21H22BrClN4O2S
Molecular Weight509.86 g/mol
Exact Mass508.03
IUPAC Name2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H22BrClN4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-14(23)13-17(18)24-21(30)25-20(29)15-5-3-4-6-16(15)22/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30)
InChIKeyTZKRGIVQGCQFAU-UHFFFAOYSA-N
XLogP4.29
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3590129
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3930296
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17110097
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17091966
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
CID 17091941

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 4291948) is 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is TZKRGIVQGCQFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O2S/c1-2-19(28)27-11-9-26(10-12-27)18-8-7-14(23)13-17(18)24-21(30)25-20(29)15-5-3-4-6-16(15)22/h3-8,13H,2,9-12H2,1H3,(H2,24,25,29,30).
What are the key properties of 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 509.86 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4291948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).