N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide

C25H22BrClN4O2S — CID 17317363

IUPACN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C25H22BrClN4O2S/c26-18-6-11-22(27)21(16-18)23(32)29-25(34)28-19-7-9-20(10-8-19)30-12-14-31(15-13-30)24(33)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,28,29,32,34)
InChIKeyMNWJWDNNHQCJGB-UHFFFAOYSA-N
MW557.90 g/mol
LogP5.19
Rot. Bonds4

About N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide (PubChem CID 17317363) has the molecular formula C25H22BrClN4O2S and a molecular weight of 557.90 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
PubChem CID17317363
Molecular FormulaC25H22BrClN4O2S
Molecular Weight557.90 g/mol
Exact Mass556.03
IUPAC NameN-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C25H22BrClN4O2S/c26-18-6-11-22(27)21(16-18)23(32)29-25(34)28-19-7-9-20(10-8-19)30-12-14-31(15-13-30)24(33)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,28,29,32,34)
InChIKeyMNWJWDNNHQCJGB-UHFFFAOYSA-N
XLogP5.19
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.90
LogP ≤ 55.19
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

5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
CID 2197445
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
CID 17319284
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 43913871

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide?
The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide (CID 17317363) is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide.
What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide?
The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc(Br)ccc1Cl.
What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide?
The InChIKey is MNWJWDNNHQCJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O2S/c26-18-6-11-22(27)21(16-18)23(32)29-25(34)28-19-7-9-20(10-8-19)30-12-14-31(15-13-30)24(33)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H2,28,29,32,34).
What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide?
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide has a molecular weight of 557.90 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide is sourced from PubChem (CID 17317363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).