4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid

C17H18N2O2S — CID 110841197

IUPAC4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)Sc1ccc(C=NNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-12(2)22-16-9-3-13(4-10-16)11-18-19-15-7-5-14(6-8-15)17(20)21/h3-12,19H,1-2H3,(H,20,21)
InChIKeyXSPHYHQUNVKMEI-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.33
Rot. Bonds6

About 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid

4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 110841197) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID110841197
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCC(C)Sc1ccc(C=NNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-12(2)22-16-9-3-13(4-10-16)11-18-19-15-7-5-14(6-8-15)17(20)21/h3-12,19H,1-2H3,(H,20,21)
InChIKeyXSPHYHQUNVKMEI-UHFFFAOYSA-N
XLogP4.33
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
4-[2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid
CID 74856803
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
4-[(E)-[(4-carboxyphenyl)hydrazinylidene]methyl]-2,6-dimethylphenolate
CID 135692398
4-[2-[[4-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841207
4-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzoic acid
CID 9013174
4-[2-[[4-(2-methylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841204
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 9014672
4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110341095
4-[(2E)-2-[(3-chloro-5-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 59021908
4-[2-[[4-[ethyl(4-hydroxybutyl)amino]phenyl]methylidene]hydrazinyl]benzoic acid
CID 164863185

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid (CID 110841197) is 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid is CC(C)Sc1ccc(C=NNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is XSPHYHQUNVKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12(2)22-16-9-3-13(4-10-16)11-18-19-15-7-5-14(6-8-15)17(20)21/h3-12,19H,1-2H3,(H,20,21).
What are the key properties of 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid?
4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 314.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-propan-2-ylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110841197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).