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

C23H27ClN4O2S — CID 17334098

IUPAC4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-23(2,3)21(30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)25-22(31)26-20(29)16-4-6-17(24)7-5-16/h4-11H,12-15H2,1-3H3,(H2,25,26,29,31)
InChIKeyHBWYWRHJBOBBMU-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.16
Rot. Bonds3

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

4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334098) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17334098
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-23(2,3)21(30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)25-22(31)26-20(29)16-4-6-17(24)7-5-16/h4-11H,12-15H2,1-3H3,(H2,25,26,29,31)
InChIKeyHBWYWRHJBOBBMU-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'}

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Related Compounds

N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334108
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3917677
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17334222
5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 43914921
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369
2-(4-chlorophenoxy)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17335046
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334098) is 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-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)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is HBWYWRHJBOBBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-23(2,3)21(30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)25-22(31)26-20(29)16-4-6-17(24)7-5-16/h4-11H,12-15H2,1-3H3,(H2,25,26,29,31).
What are the key properties of 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-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 4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).