N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide

C22H25ClN4O2S — CID 3612009

IUPACN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-2-3-20(28)27-14-12-26(13-15-27)19-10-8-18(9-11-19)24-22(30)25-21(29)16-4-6-17(23)7-5-16/h4-11H,2-3,12-15H2,1H3,(H2,24,25,29,30)
InChIKeyXRPKLTNDHHUQND-UHFFFAOYSA-N
MW444.99 g/mol
LogP3.92
Rot. Bonds5

About N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide (PubChem CID 3612009) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
PubChem CID3612009
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-2-3-20(28)27-14-12-26(13-15-27)19-10-8-18(9-11-19)24-22(30)25-21(29)16-4-6-17(23)7-5-16/h4-11H,2-3,12-15H2,1H3,(H2,24,25,29,30)
InChIKeyXRPKLTNDHHUQND-UHFFFAOYSA-N
XLogP3.92
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.92
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

4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17110031
4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334098
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3917677
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317657
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide (CID 3612009) is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide?
The InChIKey is XRPKLTNDHHUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-2-3-20(28)27-14-12-26(13-15-27)19-10-8-18(9-11-19)24-22(30)25-21(29)16-4-6-17(23)7-5-16/h4-11H,2-3,12-15H2,1H3,(H2,24,25,29,30).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide?
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide has a molecular weight of 444.99 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 3612009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).