5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide

C21H25BrN2O3S — CID 17097441

IUPAC5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCC(C)C)c1
InChIInChI=1S/C21H25BrN2O3S/c1-4-26-19-9-8-15(22)12-18(19)20(25)24-21(28)23-16-6-5-7-17(13-16)27-11-10-14(2)3/h5-9,12-14H,4,10-11H2,1-3H3,(H2,23,24,25,28)
InChIKeyQJZJRMAMHYZHPF-UHFFFAOYSA-N
MW465.41 g/mol
LogP5.40
Rot. Bonds8

About 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17097441) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
PubChem CID17097441
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCC(C)C)c1
InChIInChI=1S/C21H25BrN2O3S/c1-4-26-19-9-8-15(22)12-18(19)20(25)24-21(28)23-16-6-5-7-17(13-16)27-11-10-14(2)3/h5-9,12-14H,4,10-11H2,1-3H3,(H2,23,24,25,28)
InChIKeyQJZJRMAMHYZHPF-UHFFFAOYSA-N
XLogP5.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
5-bromo-N-[3-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17169902
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17232141
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-2-(3-methylbutoxy)-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154784
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide (CID 17097441) is 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCC(C)C)c1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is QJZJRMAMHYZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-4-26-19-9-8-15(22)12-18(19)20(25)24-21(28)23-16-6-5-7-17(13-16)27-11-10-14(2)3/h5-9,12-14H,4,10-11H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 465.41 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17097441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).