3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C23H27ClN4O2S — CID 17334108

IUPAC3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-23(2,3)21(30)28-13-11-27(12-14-28)19-9-7-18(8-10-19)25-22(31)26-20(29)16-5-4-6-17(24)15-16/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29,31)
InChIKeyLHRPPWGGNAGXLQ-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.16
Rot. Bonds3

About 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334108) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17334108
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-23(2,3)21(30)28-13-11-27(12-14-28)19-9-7-18(8-10-19)25-22(31)26-20(29)16-5-4-6-17(24)15-16/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29,31)
InChIKeyLHRPPWGGNAGXLQ-UHFFFAOYSA-N
XLogP4.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.16
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'}

Analyze 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334098
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17334222
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
3-chloro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318223
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334108) is 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is LHRPPWGGNAGXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-23(2,3)21(30)28-13-11-27(12-14-28)19-9-7-18(8-10-19)25-22(31)26-20(29)16-5-4-6-17(24)15-16/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29,31).
What are the key properties of 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 459.02 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).