N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide

C16H22N4O2S2 — CID 8789075

IUPACN-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C16H22N4O2S2/c1-2-3-8-18-16(23)19-9-11-20(12-10-19)24(21,22)15-7-5-4-6-14(15)13-17/h4-7H,2-3,8-12H2,1H3,(H,18,23)
InChIKeyMEEXMWJGWFPIRU-UHFFFAOYSA-N
MW366.51 g/mol
LogP1.54
Rot. Bonds5

About N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide

N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8789075) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8789075
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC NameN-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C16H22N4O2S2/c1-2-3-8-18-16(23)19-9-11-20(12-10-19)24(21,22)15-7-5-4-6-14(15)13-17/h4-7H,2-3,8-12H2,1H3,(H,18,23)
InChIKeyMEEXMWJGWFPIRU-UHFFFAOYSA-N
XLogP1.54
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
4-(2-cyanophenyl)sulfonyl-N-(5,5-dimethylhexyl)piperazine-1-carboxamide
CID 86890686
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide (CID 8789075) is N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is MEEXMWJGWFPIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-2-3-8-18-16(23)19-9-11-20(12-10-19)24(21,22)15-7-5-4-6-14(15)13-17/h4-7H,2-3,8-12H2,1H3,(H,18,23).
What are the key properties of N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide?
N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 366.51 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8789075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).