N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

C14H19N3O3S2 — CID 17297988

IUPACN-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H19N3O3S2/c1-11(18)12-3-5-13(6-4-12)15-14(21)16-7-9-17(10-8-16)22(2,19)20/h3-6H,7-10H2,1-2H3,(H,15,21)
InChIKeyXPZJRYHVCGNJOS-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.16
Rot. Bonds3

About N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 17297988) has the molecular formula C14H19N3O3S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID17297988
Molecular FormulaC14H19N3O3S2
Molecular Weight341.46 g/mol
Exact Mass341.09
IUPAC NameN-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H19N3O3S2/c1-11(18)12-3-5-13(6-4-12)15-14(21)16-7-9-17(10-8-16)22(2,19)20/h3-6H,7-10H2,1-2H3,(H,15,21)
InChIKeyXPZJRYHVCGNJOS-UHFFFAOYSA-N
XLogP1.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.16
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-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 6926237
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
CID 9241256
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
2-methyl-N-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 46429453
4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
CID 8677216
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
N-(4-acetylphenyl)-4-methylpiperazine-1-carboxamide
CID 47127479
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (CID 17297988) is N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is CC(=O)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is XPZJRYHVCGNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S2/c1-11(18)12-3-5-13(6-4-12)15-14(21)16-7-9-17(10-8-16)22(2,19)20/h3-6H,7-10H2,1-2H3,(H,15,21).
What are the key properties of N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 341.46 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 17297988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).