4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide

C17H25N3O3S2 — CID 8677210

IUPAC4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C17H25N3O3S2/c1-3-4-9-18-17(24)19-10-12-20(13-11-19)25(22,23)16-7-5-15(6-8-16)14(2)21/h5-8H,3-4,9-13H2,1-2H3,(H,18,24)
InChIKeyDXDWXYYZQIUXCU-UHFFFAOYSA-N
MW383.54 g/mol
LogP1.87
Rot. Bonds6

About 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide

4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide (PubChem CID 8677210) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
PubChem CID8677210
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C17H25N3O3S2/c1-3-4-9-18-17(24)19-10-12-20(13-11-19)25(22,23)16-7-5-15(6-8-16)14(2)21/h5-8H,3-4,9-13H2,1-2H3,(H,18,24)
InChIKeyDXDWXYYZQIUXCU-UHFFFAOYSA-N
XLogP1.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
CID 8677216
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
CID 8789075
methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
CID 8743486
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide (CID 8677210) is 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide?
The InChIKey is DXDWXYYZQIUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-3-4-9-18-17(24)19-10-12-20(13-11-19)25(22,23)16-7-5-15(6-8-16)14(2)21/h5-8H,3-4,9-13H2,1-2H3,(H,18,24).
What are the key properties of 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide?
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide has a molecular weight of 383.54 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide is sourced from PubChem (CID 8677210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).