4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide

C16H23N3O3S2 — CID 8677216

IUPAC4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NC(C)C)CC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-12(2)17-16(23)18-8-10-19(11-9-18)24(21,22)15-6-4-14(5-7-15)13(3)20/h4-7,12H,8-11H2,1-3H3,(H,17,23)
InChIKeyNUVRPMUGFUXCKP-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.48
Rot. Bonds4

About 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide

4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 8677216) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
PubChem CID8677216
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NC(C)C)CC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-12(2)17-16(23)18-8-10-19(11-9-18)24(21,22)15-6-4-14(5-7-15)13(3)20/h4-7,12H,8-11H2,1-3H3,(H,17,23)
InChIKeyNUVRPMUGFUXCKP-UHFFFAOYSA-N
XLogP1.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8726849
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-aminopropan-1-one;hydrochloride
CID 119269185
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-aminobutan-1-one;hydrochloride
CID 119685697
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686891
(2R)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8762061
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide (CID 8677216) is 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NC(C)C)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is NUVRPMUGFUXCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-12(2)17-16(23)18-8-10-19(11-9-18)24(21,22)15-6-4-14(5-7-15)13(3)20/h4-7,12H,8-11H2,1-3H3,(H,17,23).
What are the key properties of 4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide?
4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 369.51 g/mol, XLogP of 1.48, 4 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-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 8677216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).