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

C21H25BrN2O3S — CID 17095240

IUPAC3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCCOc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1
InChIInChI=1S/C21H25BrN2O3S/c1-4-5-11-26-17-8-6-7-16(13-17)23-21(28)24-20(25)15-9-10-19(18(22)12-15)27-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyQNKUMRLSXPYREE-UHFFFAOYSA-N
MW465.41 g/mol
LogP5.54
Rot. Bonds8

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

3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17095240) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17095240
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCCOc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1
InChIInChI=1S/C21H25BrN2O3S/c1-4-5-11-26-17-8-6-7-16(13-17)23-21(28)24-20(25)15-9-10-19(18(22)12-15)27-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyQNKUMRLSXPYREE-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

3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-N-(3-butoxyphenyl)-4-propan-2-yloxybenzamide
CID 17095128
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 17095240) is 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide is CCCCOc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is QNKUMRLSXPYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-4-5-11-26-17-8-6-7-16(13-17)23-21(28)24-20(25)15-9-10-19(18(22)12-15)27-14(2)3/h6-10,12-14H,4-5,11H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide 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 3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17095240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).