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

C15H21N5O2S3 — CID 9235283

IUPAC5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=S)s1
InChIInChI=1S/C15H21N5O2S3/c1-12-3-5-13(6-4-12)25(21,22)19-9-7-18(8-10-19)11-20-15(23)24-14(16-2)17-20/h3-6H,7-11H2,1-2H3,(H,16,17)
InChIKeyFGLSBNMSKQCIHF-UHFFFAOYSA-N
MW399.57 g/mol
LogP1.99
Rot. Bonds5

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

5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 9235283) has the molecular formula C15H21N5O2S3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID9235283
Molecular FormulaC15H21N5O2S3
Molecular Weight399.57 g/mol
Exact Mass399.09
IUPAC Name5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=S)s1
InChIInChI=1S/C15H21N5O2S3/c1-12-3-5-13(6-4-12)25(21,22)19-9-7-18(8-10-19)11-20-15(23)24-14(16-2)17-20/h3-6H,7-11H2,1-2H3,(H,16,17)
InChIKeyFGLSBNMSKQCIHF-UHFFFAOYSA-N
XLogP1.99
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 51.99
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

3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
CID 9235540
1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
CID 3101518
5-(tert-butylamino)-3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 24563396
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133839
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-(4-methylphenyl)sulfonyl-4-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperazine
CID 56584486
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
CID 26940794
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9243841
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 20972603

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 9235283) is 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is CNc1nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=S)s1.
What is the InChIKey of 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is FGLSBNMSKQCIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S3/c1-12-3-5-13(6-4-12)25(21,22)19-9-7-18(8-10-19)11-20-15(23)24-14(16-2)17-20/h3-6H,7-11H2,1-2H3,(H,16,17).
What are the key properties of 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 399.57 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9235283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).