3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide

C16H19FN4O2S — CID 24644526

IUPAC3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
SMILESCSc1ncc(C(=O)NNC(=O)CC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-10(2)8-14(22)19-20-15(23)13-9-18-16(24-3)21(13)12-6-4-11(17)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyADRRYHQWAMZXBQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.54
Rot. Bonds5

About 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide

3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide (PubChem CID 24644526) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
PubChem CID24644526
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Name3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
SMILESCSc1ncc(C(=O)NNC(=O)CC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-10(2)8-14(22)19-20-15(23)13-9-18-16(24-3)21(13)12-6-4-11(17)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyADRRYHQWAMZXBQ-UHFFFAOYSA-N
XLogP2.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.54
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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Related Compounds

3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085299
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxamide
CID 24642187
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799
3-(4-fluorophenyl)-N-(3-hydroxyphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78797233
3-(4-fluorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16545585
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
CID 55647157
3-(4-fluorophenyl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55671983
N-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16548329
3-(4-fluorophenyl)-2-methylsulfanyl-N-quinolin-3-ylimidazole-4-carboxamide
CID 55515096

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide?
The IUPAC name of 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide (CID 24644526) is 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide.
What is the SMILES notation for 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide?
The canonical SMILES for 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide is CSc1ncc(C(=O)NNC(=O)CC(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide?
The InChIKey is ADRRYHQWAMZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-10(2)8-14(22)19-20-15(23)13-9-18-16(24-3)21(13)12-6-4-11(17)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide?
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide has a molecular weight of 350.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide is sourced from PubChem (CID 24644526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).