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

C25H32N4O3S — CID 17334222

IUPACN-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H32N4O3S/c1-5-32-21-8-6-7-18(17-21)22(30)27-24(33)26-19-9-11-20(12-10-19)28-13-15-29(16-14-28)23(31)25(2,3)4/h6-12,17H,5,13-16H2,1-4H3,(H2,26,27,30,33)
InChIKeyJRUTZRJUXIMNOI-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.91
Rot. Bonds5

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

N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 17334222) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID17334222
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H32N4O3S/c1-5-32-21-8-6-7-18(17-21)22(30)27-24(33)26-19-9-11-20(12-10-19)28-13-15-29(16-14-28)23(31)25(2,3)4/h6-12,17H,5,13-16H2,1-4H3,(H2,26,27,30,33)
InChIKeyJRUTZRJUXIMNOI-UHFFFAOYSA-N
XLogP3.91
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334108
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334098
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide (CID 17334222) is N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1.
What is the InChIKey of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is JRUTZRJUXIMNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-5-32-21-8-6-7-18(17-21)22(30)27-24(33)26-19-9-11-20(12-10-19)28-13-15-29(16-14-28)23(31)25(2,3)4/h6-12,17H,5,13-16H2,1-4H3,(H2,26,27,30,33).
What are the key properties of N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 468.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 17334222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).