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

C22H23N3S2 — CID 12840667

IUPAC3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile
SMILESCCCCc1c(SCCC#N)n(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C22H23N3S2/c1-2-3-15-20-21(26)24(18-11-6-4-7-12-18)25(19-13-8-5-9-14-19)22(20)27-17-10-16-23/h4-9,11-14H,2-3,10,15,17H2,1H3
InChIKeyYNUQWXZPZHJZHS-UHFFFAOYSA-N
MW393.58 g/mol
LogP6.35
Rot. Bonds8

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

3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile (PubChem CID 12840667) has the molecular formula C22H23N3S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile
PubChem CID12840667
Molecular FormulaC22H23N3S2
Molecular Weight393.58 g/mol
Exact Mass393.13
IUPAC Name3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile
SMILESCCCCc1c(SCCC#N)n(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C22H23N3S2/c1-2-3-15-20-21(26)24(18-11-6-4-7-12-18)25(19-13-8-5-9-14-19)22(20)27-17-10-16-23/h4-9,11-14H,2-3,10,15,17H2,1H3
InChIKeyYNUQWXZPZHJZHS-UHFFFAOYSA-N
XLogP6.35
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Cyanomethyl diphenylcarbamodithioate
CID 97046814
phenyl-N-phenyldithiourethane
CID 129813261
2-(diethylamino)ethyl N,N-diphenylcarbamodithioate
CID 121237
Dithiopyrylmethan
CID 1900174
carbanide;(3Z)-3-[(2Z)-2-cyclopenta-2,4-dien-1-ylideneethylidene]-5-methylsulfanyl-1-phenylpyrazol-2-ide;iron(3+)
CID 134851739
4,5-Dimethyl-3-phenyl-1,3-thiazole-2-thione
CID 168332583
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7528787
(2R)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7528790
3-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7536652
3-[(4-Phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 7994434
S-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl) ethanethioate
CID 5260484
(2Z)-2-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
CID 11209838

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile (CID 12840667) is 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile is CCCCc1c(SCCC#N)n(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile?
The InChIKey is YNUQWXZPZHJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S2/c1-2-3-15-20-21(26)24(18-11-6-4-7-12-18)25(19-13-8-5-9-14-19)22(20)27-17-10-16-23/h4-9,11-14H,2-3,10,15,17H2,1H3.
What are the key properties of 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile?
3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile has a molecular weight of 393.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-1,2-diphenyl-5-sulfanylidenepyrazol-3-yl)sulfanylpropanenitrile is sourced from PubChem (CID 12840667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).