4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide

C16H23N3O2S2 — CID 8600244

IUPAC4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C16H23N3O2S2/c1-13-2-4-14(5-3-13)17-16(22)19-9-7-18(8-10-19)15-6-11-23(20,21)12-15/h2-5,15H,6-12H2,1H3,(H,17,22)/t15-/m0/s1
InChIKeyQMWPLSZBELZEFY-HNNXBMFYSA-N
MW353.51 g/mol
LogP1.50
Rot. Bonds2

About 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide

4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 8600244) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID8600244
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C16H23N3O2S2/c1-13-2-4-14(5-3-13)17-16(22)19-9-7-18(8-10-19)15-6-11-23(20,21)12-15/h2-5,15H,6-12H2,1H3,(H,17,22)/t15-/m0/s1
InChIKeyQMWPLSZBELZEFY-HNNXBMFYSA-N
XLogP1.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.50
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-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
CID 8600282
N-(4-acetylphenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109653
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
6-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 133383387
4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 31475610
2-[4-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112773553
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663
1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
CID 134033971
N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
CID 22108504
methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate
CID 9284238

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide (CID 8600244) is 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is QMWPLSZBELZEFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-13-2-4-14(5-3-13)17-16(22)19-9-7-18(8-10-19)15-6-11-23(20,21)12-15/h2-5,15H,6-12H2,1H3,(H,17,22)/t15-/m0/s1.
What are the key properties of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 353.51 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8600244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).