4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide

C17H25N3O2S2 — CID 9284168

IUPAC4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESO=S1(=O)CC[C@H](N2CCN(C(=S)NCCc3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O2S2/c21-24(22)13-7-16(14-24)19-9-11-20(12-10-19)17(23)18-8-6-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,18,23)/t16-/m0/s1
InChIKeyRXCGSVQMXGLDEY-INIZCTEOSA-N
MW367.54 g/mol
LogP0.91
Rot. Bonds4

About 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide

4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 9284168) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID9284168
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC Name4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESO=S1(=O)CC[C@H](N2CCN(C(=S)NCCc3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O2S2/c21-24(22)13-7-16(14-24)19-9-11-20(12-10-19)17(23)18-8-6-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,18,23)/t16-/m0/s1
InChIKeyRXCGSVQMXGLDEY-INIZCTEOSA-N
XLogP0.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 50.91
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-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate
CID 9284238
N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
CID 8600282
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
CID 118725427
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284163
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17015956
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 9284168) is 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide is O=S1(=O)CC[C@H](N2CCN(C(=S)NCCc3ccccc3)CC2)C1.
What is the InChIKey of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is RXCGSVQMXGLDEY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c21-24(22)13-7-16(14-24)19-9-11-20(12-10-19)17(23)18-8-6-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,18,23)/t16-/m0/s1.
What are the key properties of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 367.54 g/mol, XLogP of 0.91, 4 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-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 9284168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).