dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium

C16H27N4O2S2+ — CID 8743471

IUPACdimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCC[NH+](C)C)CC2)cc1
InChIInChI=1S/C16H26N4O2S2/c1-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16(23)17-8-9-18(2)3/h4-7H,8-13H2,1-3H3,(H,17,23)/p+1
InChIKeyNPWMNMRKYOLSCX-UHFFFAOYSA-O
MW371.55 g/mol
LogP-0.68
Rot. Bonds5

About dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium

dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium (PubChem CID 8743471) has the molecular formula C16H27N4O2S2+ and a molecular weight of 371.55 g/mol. Its IUPAC name is dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
PubChem CID8743471
Molecular FormulaC16H27N4O2S2+
Molecular Weight371.55 g/mol
Exact Mass371.16
IUPAC Namedimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCC[NH+](C)C)CC2)cc1
InChIInChI=1S/C16H26N4O2S2/c1-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16(23)17-8-9-18(2)3/h4-7H,8-13H2,1-3H3,(H,17,23)/p+1
InChIKeyNPWMNMRKYOLSCX-UHFFFAOYSA-O
XLogP-0.68
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472
methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
CID 8743486
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium (CID 8743471) is dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium is Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCC[NH+](C)C)CC2)cc1.
What is the InChIKey of dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium?
The InChIKey is NPWMNMRKYOLSCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N4O2S2/c1-14-4-6-15(7-5-14)24(21,22)20-12-10-19(11-13-20)16(23)17-8-9-18(2)3/h4-7H,8-13H2,1-3H3,(H,17,23)/p+1.
What are the key properties of dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium?
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium has a molecular weight of 371.55 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium is sourced from PubChem (CID 8743471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).