3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione

C16H23N5O2S3 — CID 9235540

IUPAC3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(=S)s1
InChIInChI=1S/C16H23N5O2S3/c1-12-4-5-13(2)14(10-12)26(22,23)20-8-6-19(7-9-20)11-21-16(24)25-15(17-3)18-21/h4-5,10H,6-9,11H2,1-3H3,(H,17,18)
InChIKeyXUHBNZHGOXSWAL-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.30
Rot. Bonds5

About 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione

3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9235540) has the molecular formula C16H23N5O2S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9235540
Molecular FormulaC16H23N5O2S3
Molecular Weight413.59 g/mol
Exact Mass413.10
IUPAC Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(=S)s1
InChIInChI=1S/C16H23N5O2S3/c1-12-4-5-13(2)14(10-12)26(22,23)20-8-6-19(7-9-20)11-21-16(24)25-15(17-3)18-21/h4-5,10H,6-9,11H2,1-3H3,(H,17,18)
InChIKeyXUHBNZHGOXSWAL-UHFFFAOYSA-N
XLogP2.30
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 9235283
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133819
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 36849344
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38954975
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26941258
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
CID 71790611
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
1-(2,5-dimethylphenyl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17301236
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione (CID 9235540) is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione is CNc1nn(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(=S)s1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is XUHBNZHGOXSWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S3/c1-12-4-5-13(2)14(10-12)26(22,23)20-8-6-19(7-9-20)11-21-16(24)25-15(17-3)18-21/h4-5,10H,6-9,11H2,1-3H3,(H,17,18).
What are the key properties of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione?
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 413.59 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9235540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).