4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide

C24H24N4O2S — CID 17141680

IUPAC4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-3-17(2)30-22-15-9-18(10-16-22)23(29)26-24(31)25-19-11-13-21(14-12-19)28-27-20-7-5-4-6-8-20/h4-17H,3H2,1-2H3,(H2,25,26,29,31)/b28-27+
InChIKeyHBGNSFKKFQGNGQ-BYYHNAKLSA-N
MW432.55 g/mol
LogP6.41
Rot. Bonds7

About 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide

4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide (PubChem CID 17141680) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
PubChem CID17141680
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C24H24N4O2S/c1-3-17(2)30-22-15-9-18(10-16-22)23(29)26-24(31)25-19-11-13-21(14-12-19)28-27-20-7-5-4-6-8-20/h4-17H,3H2,1-2H3,(H2,25,26,29,31)/b28-27+
InChIKeyHBGNSFKKFQGNGQ-BYYHNAKLSA-N
XLogP6.41
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141488
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141479
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide (CID 17141680) is 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(/N=N/c3ccccc3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide?
The InChIKey is HBGNSFKKFQGNGQ-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-3-17(2)30-22-15-9-18(10-16-22)23(29)26-24(31)25-19-11-13-21(14-12-19)28-27-20-7-5-4-6-8-20/h4-17H,3H2,1-2H3,(H2,25,26,29,31)/b28-27+.
What are the key properties of 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide?
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide has a molecular weight of 432.55 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17141680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).