dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate

C22H28N4O4S4 — CID 14981602

IUPACdimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate
SMILESCS/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(/C(=N/S(=O)(=O)c2ccc(C)cc2)SC)CC1
InChIInChI=1S/C22H28N4O4S4/c1-17-5-9-19(10-6-17)33(27,28)23-21(31-3)25-13-15-26(16-14-25)22(32-4)24-34(29,30)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3/b23-21-,24-22-
InChIKeyAZGUENFHIKRUMM-SXAUZNKPSA-N
MW540.76 g/mol
LogP3.44
Rot. Bonds4

About dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate

dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate (PubChem CID 14981602) has the molecular formula C22H28N4O4S4 and a molecular weight of 540.76 g/mol. Its IUPAC name is dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate.

Molecular Properties

Compound Namedimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate
PubChem CID14981602
Molecular FormulaC22H28N4O4S4
Molecular Weight540.76 g/mol
Exact Mass540.10
IUPAC Namedimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate
SMILESCS/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(/C(=N/S(=O)(=O)c2ccc(C)cc2)SC)CC1
InChIInChI=1S/C22H28N4O4S4/c1-17-5-9-19(10-6-17)33(27,28)23-21(31-3)25-13-15-26(16-14-25)22(32-4)24-34(29,30)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3/b23-21-,24-22-
InChIKeyAZGUENFHIKRUMM-SXAUZNKPSA-N
XLogP3.44
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
(NZ)-N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide
CID 5394786
N,N-diethyl-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide
CID 10881850
2,2-dimethyl-N'-(4-methylphenyl)sulfonylpropanimidamide
CID 73166022
ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate
CID 143676259
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
4-methylbenzenesulfonic acid
CID 157221593
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide
CID 4531375
2,2,2-trifluoro-N-(4-methylphenyl)sulfonylethanimidoyl chloride
CID 71380234
methyl N-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboximidothioate
CID 67024388

Frequently Asked Questions

What is the IUPAC name of dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate?
The IUPAC name of dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate (CID 14981602) is dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate.
What is the SMILES notation for dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate?
The canonical SMILES for dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate is CS/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(/C(=N/S(=O)(=O)c2ccc(C)cc2)SC)CC1.
What is the InChIKey of dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate?
The InChIKey is AZGUENFHIKRUMM-SXAUZNKPSA-N. The full InChI is InChI=1S/C22H28N4O4S4/c1-17-5-9-19(10-6-17)33(27,28)23-21(31-3)25-13-15-26(16-14-25)22(32-4)24-34(29,30)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3/b23-21-,24-22-.
What are the key properties of dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate?
dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate has a molecular weight of 540.76 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1Z,4Z)-1-N,4-N-bis-(4-methylphenyl)sulfonylpiperazine-1,4-dicarboximidothioate is sourced from PubChem (CID 14981602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).