N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide

C21H22N4O2S — CID 51431650

IUPACN'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-15(2)16-8-10-18(11-9-16)25-13-12-22-21(25)28-14-19(26)23-24-20(27)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQGZAFLLTLRAODV-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.55
Rot. Bonds6

About N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide

N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide (PubChem CID 51431650) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
PubChem CID51431650
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
SMILESCC(C)c1ccc(-n2ccnc2SCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-15(2)16-8-10-18(11-9-16)25-13-12-22-21(25)28-14-19(26)23-24-20(27)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQGZAFLLTLRAODV-UHFFFAOYSA-N
XLogP3.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide?
The IUPAC name of N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide (CID 51431650) is N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide?
The canonical SMILES for N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide is CC(C)c1ccc(-n2ccnc2SCC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide?
The InChIKey is QGZAFLLTLRAODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15(2)16-8-10-18(11-9-16)25-13-12-22-21(25)28-14-19(26)23-24-20(27)17-6-4-3-5-7-17/h3-13,15H,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide?
N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide has a molecular weight of 394.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 51431650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).