N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide

C20H20BrClN4O2S — CID 17116163

IUPACN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1
InChIInChI=1S/C20H20BrClN4O2S/c1-13(27)25-7-9-26(10-8-25)18-6-5-16(12-17(18)22)23-20(29)24-19(28)14-3-2-4-15(21)11-14/h2-6,11-12H,7-10H2,1H3,(H2,23,24,28,29)
InChIKeyGLPBUCBMSJZJOM-UHFFFAOYSA-N
MW495.83 g/mol
LogP3.90
Rot. Bonds3

About N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide

N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide (PubChem CID 17116163) has the molecular formula C20H20BrClN4O2S and a molecular weight of 495.83 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
PubChem CID17116163
Molecular FormulaC20H20BrClN4O2S
Molecular Weight495.83 g/mol
Exact Mass494.02
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1
InChIInChI=1S/C20H20BrClN4O2S/c1-13(27)25-7-9-26(10-8-25)18-6-5-16(12-17(18)22)23-20(29)24-19(28)14-3-2-4-15(21)11-14/h2-6,11-12H,7-10H2,1H3,(H2,23,24,28,29)
InChIKeyGLPBUCBMSJZJOM-UHFFFAOYSA-N
XLogP3.90
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.83
LogP ≤ 53.90
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-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17116190
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17116179
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide (CID 17116163) is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide?
The InChIKey is GLPBUCBMSJZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4O2S/c1-13(27)25-7-9-26(10-8-25)18-6-5-16(12-17(18)22)23-20(29)24-19(28)14-3-2-4-15(21)11-14/h2-6,11-12H,7-10H2,1H3,(H2,23,24,28,29).
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide?
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide has a molecular weight of 495.83 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide is sourced from PubChem (CID 17116163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).