5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

C22H27BrN2O3S — CID 43911267

IUPAC5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-4-5-12-27-20-11-8-17(23)13-19(20)21(26)25-22(29)24-14-16-6-9-18(10-7-16)28-15(2)3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,24,25,26,29)
InChIKeyMARHTOUVFUERGY-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.22
Rot. Bonds9

About 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 43911267) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
PubChem CID43911267
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-4-5-12-27-20-11-8-17(23)13-19(20)21(26)25-22(29)24-14-16-6-9-18(10-7-16)28-15(2)3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,24,25,26,29)
InChIKeyMARHTOUVFUERGY-UHFFFAOYSA-N
XLogP5.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.22
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-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230582
5-bromo-2-ethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 2214920
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
CID 46762654
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
2-ethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911235
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
CID 17161975
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (CID 43911267) is 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OC(C)C)cc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is MARHTOUVFUERGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-4-5-12-27-20-11-8-17(23)13-19(20)21(26)25-22(29)24-14-16-6-9-18(10-7-16)28-15(2)3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,24,25,26,29).
What are the key properties of 5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 479.44 g/mol, XLogP of 5.22, 9 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-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 43911267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).