N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide

C17H24N4O2S — CID 2996595

IUPACN-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H24N4O2S/c1-3-6-16(23)19-17(24)18-14-7-4-5-8-15(14)21-11-9-20(10-12-21)13(2)22/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,18,19,23,24)
InChIKeyUJKVMRMIMYZEAG-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.97
Rot. Bonds4

About N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide

N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (PubChem CID 2996595) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
PubChem CID2996595
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H24N4O2S/c1-3-6-16(23)19-17(24)18-14-7-4-5-8-15(14)21-11-9-20(10-12-21)13(2)22/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,18,19,23,24)
InChIKeyUJKVMRMIMYZEAG-UHFFFAOYSA-N
XLogP1.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3655401
N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide
CID 2302022
2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
CID 17100668
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
CID 17110048
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17110097
1-[4-[2-(methylamino)phenyl]piperazin-1-yl]ethanone
CID 59454370
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
4-ethyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22778153
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (CID 2996595) is N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is UJKVMRMIMYZEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-6-16(23)19-17(24)18-14-7-4-5-8-15(14)21-11-9-20(10-12-21)13(2)22/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,18,19,23,24).
What are the key properties of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 348.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 2996595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).