[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate

C22H25N3O2S2 — CID 23046354

IUPAC[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate
SMILESCC(C)(C)c1cc(CC(=O)c2c[nH]c(SC#N)c2SC#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H25N3O2S2/c1-21(2,3)15-7-13(8-16(18(15)27)22(4,5)6)9-17(26)14-10-25-20(29-12-24)19(14)28-11-23/h7-8,10,25,27H,9H2,1-6H3
InChIKeyQDUNKWQWRLMKPO-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.89
Rot. Bonds5

About [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate

[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate (PubChem CID 23046354) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate.

Molecular Properties

Compound Name[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate
PubChem CID23046354
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate
SMILESCC(C)(C)c1cc(CC(=O)c2c[nH]c(SC#N)c2SC#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H25N3O2S2/c1-21(2,3)15-7-13(8-16(18(15)27)22(4,5)6)9-17(26)14-10-25-20(29-12-24)19(14)28-11-23/h7-8,10,25,27H,9H2,1-6H3
InChIKeyQDUNKWQWRLMKPO-UHFFFAOYSA-N
XLogP5.89
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-1H-pyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046326
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
CID 143270223
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046352
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 87833588
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(9H-fluoren-1-yl)propan-1-one
CID 161013823
4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-[2-[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yloxy]-2-methyl-3-oxopropyl]sulfanylethylsulfanyl]-2-methylpropanoate
CID 57273123

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate?
The IUPAC name of [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate (CID 23046354) is [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate.
What is the SMILES notation for [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate?
The canonical SMILES for [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate is CC(C)(C)c1cc(CC(=O)c2c[nH]c(SC#N)c2SC#N)cc(C(C)(C)C)c1O.
What is the InChIKey of [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate?
The InChIKey is QDUNKWQWRLMKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-21(2,3)15-7-13(8-16(18(15)27)22(4,5)6)9-17(26)14-10-25-20(29-12-24)19(14)28-11-23/h7-8,10,25,27H,9H2,1-6H3.
What are the key properties of [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate?
[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate has a molecular weight of 427.60 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]-2-thiocyanato-1H-pyrrol-3-yl] thiocyanate is sourced from PubChem (CID 23046354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).