3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide

C20H23BrN2O3S — CID 17230563

IUPAC3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C20H23BrN2O3S/c1-3-4-11-26-18-10-7-15(12-17(18)21)19(24)23-20(27)22-13-14-5-8-16(25-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H2,22,23,24,27)
InChIKeyRUFNEJPOQQBEQA-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.44
Rot. Bonds8

About 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide

3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 17230563) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
PubChem CID17230563
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C20H23BrN2O3S/c1-3-4-11-26-18-10-7-15(12-17(18)21)19(24)23-20(27)22-13-14-5-8-16(25-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H2,22,23,24,27)
InChIKeyRUFNEJPOQQBEQA-UHFFFAOYSA-N
XLogP4.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.44
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

4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911281
5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230582
3-bromo-4-butoxy-N-carbamothioylbenzamide
CID 4956263
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide (CID 17230563) is 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is RUFNEJPOQQBEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-3-4-11-26-18-10-7-15(12-17(18)21)19(24)23-20(27)22-13-14-5-8-16(25-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 451.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 17230563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).