3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C20H23BrN2O4S — CID 17170046

IUPAC3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCOCCOc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1
InChIInChI=1S/C20H23BrN2O4S/c1-13(2)27-18-8-7-14(11-17(18)21)19(24)23-20(28)22-15-5-4-6-16(12-15)26-10-9-25-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyFRQVPIBZXKSBNR-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.39
Rot. Bonds8

About 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17170046) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17170046
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCOCCOc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1
InChIInChI=1S/C20H23BrN2O4S/c1-13(2)27-18-8-7-14(11-17(18)21)19(24)23-20(28)22-15-5-4-6-16(12-15)26-10-9-25-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyFRQVPIBZXKSBNR-UHFFFAOYSA-N
XLogP4.39
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide
CID 17095128
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17170046) is 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is COCCOc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is FRQVPIBZXKSBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-13(2)27-18-8-7-14(11-17(18)21)19(24)23-20(28)22-15-5-4-6-16(12-15)26-10-9-25-3/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23,24,28).
What are the key properties of 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 467.39 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17170046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).