5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide

C21H25BrN2O3S — CID 17154919

IUPAC5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OC(C)C)c1
InChIInChI=1S/C21H25BrN2O3S/c1-4-5-11-26-19-10-9-15(22)12-18(19)20(25)24-21(28)23-16-7-6-8-17(13-16)27-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyVDKRGRYZGFFMMQ-UHFFFAOYSA-N
MW465.41 g/mol
LogP5.54
Rot. Bonds8

About 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide

5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17154919) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17154919
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OC(C)C)c1
InChIInChI=1S/C21H25BrN2O3S/c1-4-5-11-26-19-10-9-15(22)12-18(19)20(25)24-21(28)23-16-7-6-8-17(13-16)27-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyVDKRGRYZGFFMMQ-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 52
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-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
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
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097441
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17154919) is 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OC(C)C)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is VDKRGRYZGFFMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-4-5-11-26-19-10-9-15(22)12-18(19)20(25)24-21(28)23-16-7-6-8-17(13-16)27-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide has a molecular weight of 465.41 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17154919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).