N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide

C17H25N3O2S2 — CID 8600282

IUPACN-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C17H25N3O2S2/c1-13-3-4-14(2)16(11-13)18-17(23)20-8-6-19(7-9-20)15-5-10-24(21,22)12-15/h3-4,11,15H,5-10,12H2,1-2H3,(H,18,23)/t15-/m1/s1
InChIKeyGITAXHGEEFSTLB-OAHLLOKOSA-N
MW367.54 g/mol
LogP1.80
Rot. Bonds2

About N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide (PubChem CID 8600282) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
PubChem CID8600282
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC NameN-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C17H25N3O2S2/c1-13-3-4-14(2)16(11-13)18-17(23)20-8-6-19(7-9-20)15-5-10-24(21,22)12-15/h3-4,11,15H,5-10,12H2,1-2H3,(H,18,23)/t15-/m1/s1
InChIKeyGITAXHGEEFSTLB-OAHLLOKOSA-N
XLogP1.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641796
(2R)-N-(2,5-dimethylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641777
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
CID 134033971
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675
methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate
CID 9284238
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 30723507

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide (CID 8600282) is N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide?
The InChIKey is GITAXHGEEFSTLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c1-13-3-4-14(2)16(11-13)18-17(23)20-8-6-19(7-9-20)15-5-10-24(21,22)12-15/h3-4,11,15H,5-10,12H2,1-2H3,(H,18,23)/t15-/m1/s1.
What are the key properties of N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide has a molecular weight of 367.54 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 8600282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).