S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate

C21H22N2OS2 — CID 5260484

IUPACS-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate
SMILESCCCCc1c(SC(C)=O)n(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C21H22N2OS2/c1-3-4-15-19-20(25)22(17-11-7-5-8-12-17)23(21(19)26-16(2)24)18-13-9-6-10-14-18/h5-14H,3-4,15H2,1-2H3
InChIKeyWOFHQXOHUNSJMQ-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.98
Rot. Bonds6

About S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate

S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate (PubChem CID 5260484) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate
PubChem CID5260484
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC NameS-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate
SMILESCCCCc1c(SC(C)=O)n(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C21H22N2OS2/c1-3-4-15-19-20(25)22(17-11-7-5-8-12-17)23(21(19)26-16(2)24)18-13-9-6-10-14-18/h5-14H,3-4,15H2,1-2H3
InChIKeyWOFHQXOHUNSJMQ-UHFFFAOYSA-N
XLogP5.98
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Butyl-1,2-diphenylpyrazolidine-3,5-dithione
CID 338524
N-(4-Oxo-2-thioxo-3-thiazolidinyl)acetanilide
CID 538010
Dithiopyrylmethan
CID 1900174
4,5-Dimethyl-3-phenyl-1,3-thiazole-2-thione
CID 168332583
3-(4-Butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile
CID 12840667
N,N'-Diphenyl-N,N'-bis[(acetylthio)acetyl]hydrazine
CID 21474841
2-[(Diphenylcarbamothioyl)sulfanyl]-2-methylpropanoic acid
CID 58846483
(5Z)-5-[(2E,4E)-3-methyl-5-(3-phenyl-4-sulfanyl-2-sulfanylidene-1,3-thiazol-5-yl)penta-2,4-dienylidene]-3-phenyl-1,3-thiazolidine-2,4-dithione
CID 59909115
3-Methyl-5-methylidene-1,2-diphenyl-4-prop-2-enylpyrazole
CID 142971782
5-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 349539
N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2448121
N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2525789

Frequently Asked Questions

What is the IUPAC name of S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate?
The IUPAC name of S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate (CID 5260484) is S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate.
What is the SMILES notation for S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate?
The canonical SMILES for S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate is CCCCc1c(SC(C)=O)n(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate?
The InChIKey is WOFHQXOHUNSJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-3-4-15-19-20(25)22(17-11-7-5-8-12-17)23(21(19)26-16(2)24)18-13-9-6-10-14-18/h5-14H,3-4,15H2,1-2H3.
What are the key properties of S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate?
S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate has a molecular weight of 382.55 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate is sourced from PubChem (CID 5260484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).