5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide

C19H20BrN3O3S — CID 17350375

IUPAC5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(N)=O
InChIInChI=1S/C19H20BrN3O3S/c1-2-3-10-26-16-9-8-12(20)11-14(16)18(25)23-19(27)22-15-7-5-4-6-13(15)17(21)24/h4-9,11H,2-3,10H2,1H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyRFMLOSFUKUKGAF-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.85
Rot. Bonds7

About 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide

5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide (PubChem CID 17350375) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
PubChem CID17350375
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(N)=O
InChIInChI=1S/C19H20BrN3O3S/c1-2-3-10-26-16-9-8-12(20)11-14(16)18(25)23-19(27)22-15-7-5-4-6-13(15)17(21)24/h4-9,11H,2-3,10H2,1H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyRFMLOSFUKUKGAF-UHFFFAOYSA-N
XLogP3.85
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide (CID 17350375) is 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(N)=O.
What is the InChIKey of 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide?
The InChIKey is RFMLOSFUKUKGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-2-3-10-26-16-9-8-12(20)11-14(16)18(25)23-19(27)22-15-7-5-4-6-13(15)17(21)24/h4-9,11H,2-3,10H2,1H3,(H2,21,24)(H2,22,23,25,27).
What are the key properties of 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide has a molecular weight of 450.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17350375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).